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MassMS2011-04454CW bromothymol blue C27H28Br2O5S (Mass of molecular ion: 622)
Source Temperature: 250 °C Sample Temperature: 80 °C Direct, 70 eV
15.0 2.3 17.0 3.2 18.0 12.8 23.0 1.5 27.0 12.3 28.0 6.2 29.0 5.5 31.0 1.6 32.0 1.1 36.0 2.1 38.0 1.2 39.0 9.5 39.5 1.0 40.0 1.8 41.0 27.7 42.0 2.1 43.0 66.5 44.0 7.9 45.0 1.3 48.0 2.9 50.0 1.9 51.0 5.2 52.0 1.6 53.0 5.4 55.0 5.6 57.0 1.1 63.0 2.9 64.0 7.1 65.0 6.4 66.0 1.4 67.0 12.4 69.0 4.1 75.0 2.0 76.0 4.2 77.0 18.4 78.0 6.7 79.0 24.0 80.0 42.9 81.0 17.5 82.0 41.3 83.0 2.6 88.0 1.0 89.0 4.2 90.0 1.4 91.0 13.3 92.0 2.6 93.0 1.9 94.0 1.1 94.5 1.3 95.0 1.4 97.0 1.4 101.0 3.4 102.0 2.6 103.0 8.6 104.0 7.0 105.0 13.1 106.0 1.9 106.5 1.3 107.0 2.9 107.5 1.4 108.0 1.8 109.0 1.2 113.0 5.6 113.5 1.5 114.0 2.9 115.0 13.0 116.0 3.3 117.0 3.4 118.0 2.1 118.5 2.0 119.0 4.9 119.5 6.5 120.0 5.7 120.5 1.1 121.0 3.8 122.0 1.1 125.0 4.2 125.5 1.7 126.0 10.9 126.5 3.4 127.0 4.5 127.5 1.5 128.0 6.0 129.0 3.6 130.0 1.2 131.0 5.3 131.5 8.8 132.0 10.3 132.5 5.3 133.0 16.4 133.5 1.7 134.0 8.3 134.5 1.7 135.0 4.8 136.0 1.6 137.0 3.2 137.5 1.4 138.0 13.3 138.5 5.7 139.0 7.9 139.5 3.3 140.0 4.2 140.5 2.7 141.0 5.6 141.5 1.7 142.0 2.1 143.0 1.1 143.5 3.1 144.0 3.0 144.5 6.4 145.0 7.3 145.5 2.5 146.0 6.5 146.5 3.1 147.0 7.3 147.5 3.1 148.0 12.6 148.5 1.8 149.0 3.7 149.5 1.0 150.0 5.3 150.5 2.2 151.0 7.0 151.5 1.7 152.0 10.4 152.5 2.5 153.0 12.0 153.5 2.0 154.0 4.6 154.5 2.9 155.0 4.9 155.5 3.2 156.0 2.6 156.5 2.0 157.0 2.2 158.0 1.7 159.0 2.2 159.5 1.6 160.0 2.8 160.5 1.8 161.0 3.4 161.5 3.0 162.0 5.1 162.5 2.7 163.0 6.1 163.5 1.2 164.0 6.8 165.0 19.4 166.0 5.5 167.0 2.7 167.5 1.2 168.0 3.0 168.5 3.6 169.0 6.0 169.5 3.2 170.0 2.5 170.5 1.0 171.0 1.3 175.0 1.6 176.0 6.9 176.5 4.3 177.0 8.0 177.5 1.4 178.0 12.3 179.0 6.8 180.0 2.3 181.0 7.3 182.0 3.6 183.0 1.3 184.0 1.6 184.5 1.1 185.0 1.7 187.0 2.1 188.0 2.1 189.0 14.0 190.0 6.1 191.0 8.5 192.0 4.6 193.0 3.7 194.0 6.6 195.0 5.4 196.0 2.2 197.0 1.4 199.0 1.8 200.0 3.2 201.0 4.1 201.5 1.1 202.0 15.5 202.5 1.8 203.0 8.8 203.5 1.0 204.0 2.7 205.0 5.7 206.0 3.0 207.0 5.7 208.0 5.6 208.5 1.1 209.0 7.8 209.5 2.6 210.0 10.2 210.5 1.3 211.0 4.1 212.0 4.4 213.0 8.4 214.0 6.2 215.0 10.6 215.5 1.0 216.0 7.6 216.5 3.3 217.0 7.0 217.5 2.4 218.0 6.5 219.0 7.9 220.0 6.3 221.0 9.1 222.0 3.3 223.0 3.6 223.5 2.6 224.0 4.9 224.5 3.1 225.0 4.5 226.0 12.5 227.0 7.3 228.0 7.1 229.0 4.8 230.0 3.3 231.0 4.6 232.0 3.2 233.0 3.0 234.0 2.9 235.0 6.1 236.0 6.9 237.0 8.5 238.0 4.1 239.0 19.1 240.0 7.6 241.0 6.3 242.0 4.3 243.0 7.8 244.0 3.5 245.0 5.7 246.0 1.8 247.0 1.2 248.0 1.6 249.0 2.7 249.5 1.4 250.0 8.1 251.0 9.4 252.0 15.6 253.0 11.6 254.0 4.7 255.0 14.6 256.0 6.3 257.0 10.3 257.5 1.0 258.0 4.3 259.0 2.3 260.0 1.1 261.0 1.9 262.0 1.3 263.0 11.4 264.0 7.2 264.5 1.0 265.0 12.0 266.0 6.9 267.0 5.8 268.0 11.0 269.0 12.7 270.0 6.3 271.0 5.1 272.0 2.9 273.0 3.9 274.0 2.9 275.0 4.1 276.0 7.9 277.0 7.2 278.0 4.2 279.0 8.9 280.0 5.1 281.0 13.9 282.0 13.5 283.0 11.2 284.0 13.3 285.0 7.8 286.0 3.0 287.0 3.6 288.0 3.3 289.0 5.7 290.0 3.7 291.0 4.2 292.0 6.7 293.0 8.4 294.0 6.4 295.0 10.1 296.0 7.5 297.0 11.2 297.5 1.6 298.0 15.1 299.0 11.2 300.0 6.1 301.0 6.9 302.0 5.0 303.0 3.4 304.0 4.1 305.0 4.2 306.0 4.1 307.0 6.2 308.0 6.5 309.0 8.4 310.0 10.6 311.0 11.7 312.0 5.9 313.0 5.7 314.0 4.3 315.0 18.1 316.0 9.5 317.0 15.6 318.0 4.2 319.0 2.8 320.0 1.9 321.0 2.9 322.0 2.5 323.0 5.1 324.0 6.9 325.0 8.1 326.0 7.3 327.0 5.0 328.0 1.9 329.0 2.0 330.0 3.5 331.0 3.1 332.0 3.7 333.0 3.5 334.0 1.8 335.0 2.9 336.0 2.0 337.0 3.2 338.0 2.6 339.0 4.6 340.0 4.6 341.0 4.0 342.0 2.8 343.0 9.0 344.0 2.6 345.0 1.4 346.0 3.0 347.0 3.1 348.0 3.4 349.0 3.6 350.0 1.9 351.0 2.5 352.0 1.7 353.0 2.8 354.0 1.5 355.0 1.8 356.0 1.7 357.0 1.8 359.0 2.4 360.0 2.4 361.0 4.4 362.0 9.1 363.0 7.4 364.0 8.8 365.0 5.9 366.0 2.9 367.0 2.5 368.0 1.8 369.0 3.0 370.0 1.5 371.0 3.9 372.0 1.8 373.0 2.9 374.0 2.5 375.0 5.8 376.0 6.0 377.0 8.4 378.0 8.6 379.0 13.3 380.0 6.9 381.0 10.3 382.0 3.4 383.0 2.1 384.0 6.7 385.0 6.0 386.0 2.8 387.0 3.2 388.0 4.0 389.0 7.4 390.0 6.8 391.0 8.3 392.0 6.4 393.0 20.2 394.0 40.4 395.0 39.3 396.0 43.5 397.0 23.5 398.0 5.9 399.0 2.5 401.0 1.8 402.0 1.8 403.0 4.1 404.0 5.2 405.0 10.0 406.0 7.6 407.0 7.8 408.0 4.0 409.0 2.2 411.0 1.0 415.0 1.3 417.0 2.7 418.0 2.8 419.0 5.7 420.0 7.0 421.0 22.5 422.0 11.4 423.0 22.2 424.0 6.0 425.0 1.5 431.0 1.8 432.0 1.3 433.0 5.4 434.0 2.9 435.0 7.3 436.0 3.2 437.0 4.2 438.0 1.5 439.0 1.6 441.0 2.4 442.0 1.4 443.0 2.8 444.0 4.2 445.0 3.4 446.0 4.5 447.0 9.5 448.0 6.5 449.0 16.2 450.0 8.4 451.0 13.5 452.0 4.2 453.0 1.4 455.0 1.9 456.0 1.6 457.0 2.8 458.0 7.9 459.0 6.1 460.0 8.4 461.0 7.0 462.0 27.3 463.0 35.1 464.0 35.0 465.0 36.5 466.0 13.3 467.0 6.8 468.0 2.0 469.0 3.2 470.0 2.7 471.0 3.3 472.0 2.7 473.0 2.5 474.0 1.1 475.0 1.0 479.0 1.6 480.0 1.1 481.0 1.1 483.0 2.5 484.0 2.3 485.0 5.2 486.0 8.2 487.0 5.8 488.0 7.1 489.0 2.9 497.0 1.9 498.0 2.2 499.0 48.2 500.0 26.6 501.0 100.0 502.0 38.8 503.0 57.1 504.0 14.9 505.0 4.0 511.0 2.4 512.0 1.3 513.0 5.2 514.0 2.4 515.0 5.7 516.0 2.1 517.0 3.9 518.0 1.7 519.0 1.5 520.0 1.6 522.0 1.0 523.0 4.4 524.0 1.6 525.0 10.5 526.0 4.1 527.0 34.1 528.0 18.8 529.0 66.4 530.0 26.7 531.0 39.6 532.0 11.1 533.0 2.4 537.0 7.1 538.0 2.5 539.0 14.3 540.0 6.5 541.0 19.9 542.0 16.3 543.0 45.2 544.0 31.4 545.0 45.7 546.0 23.5 547.0 15.6 548.0 4.2 549.0 1.1 551.0 1.1 558.0 1.4 559.0 1.0 560.0 1.6 564.0 1.1 565.0 2.2 566.0 2.4 567.0 3.8 568.0 1.9 569.0 2.0 579.0 20.0 580.0 5.7 581.0 40.2 582.0 11.0 583.0 22.5 584.0 5.9 585.0 2.0 607.0 47.7 608.0 14.3 609.0 96.6 610.0 28.2 611.0 53.4 612.0 15.1 613.0 4.7 614.0 1.0 621.0 1.9 622.0 34.2 623.0 14.1 624.0 69.0 625.0 23.1 626.0 38.6 627.0 11.6 628.0 3.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C27 H28 Br2 O5 S 0.039 g : 0.5 ml CDCl3 bromothymol blue 
Assign. Shift(ppm)
A 7.87 B 7.69 C 7.65 D 7.104 E 6.648 F 5.7 G 3.191 J 2.154 K *1 1.037 L *1 0.999 THE SHIFT VALUES OF B AND C WERE CONFIRMED BY LAOCN PROGRAM.
Hz ppm Int.711.50 7.945 39 709.50 7.923 39 706.50 7.889 60 705.81 7.881 54 702.88 7.849 86 702.56 7.845 87 696.56 7.778 31 691.38 7.720 136 689.25 7.696 78 687.75 7.680 122 686.50 7.666 123 684.81 7.647 72 682.56 7.622 139 639.88 7.145 78 637.44 7.118 53 636.38 7.106 69 633.38 7.073 52 631.25 7.049 59 595.38 6.648 273 510.81 5.704 36 300.19 3.352 30 299.81 3.348 30 293.25 3.275 78 286.31 3.197 111 279.63 3.123 90 272.75 3.046 39 192.94 2.155 1000 96.25 1.075 405 92.75 1.036 955 89.50 1.000 425 85.94 0.960 854
KBr disc
nujol mull
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