MassBank Record: GLS00157



 DL-Glyceraldehyde; EI-B; MS; n TMS; RT: 407.84 s 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: GLS00157
RECORD_TITLE: DL-Glyceraldehyde; EI-B; MS; n TMS; RT: 407.84 s
DATE: 2016.01.19 (Created 2012.08.03, modified 2013.07.31)
AUTHORS: Miyagawa H, Akimoto S, Yamasaki K, GL Sciences Inc.
LICENSE: CC BY-SA
COPYRIGHT: GLS
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide(MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: DL-Glyceraldehyde CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C3H6O3 CH$EXACT_MASS: 90.03169 CH$SMILES: OCC(O)C=O CH$IUPAC: InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2 CH$LINK: CAS 367-47-5 CH$LINK: CHEBI 5445 CH$LINK: KEGG C02154 CH$LINK: PUBCHEM 5231
AC$INSTRUMENT: GCMS-2010 Plus, Shimadzu AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: GAS_PRESSURE 75 kPa AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500 AC$CHROMATOGRAPHY: COLUMN_NAME InertCap 5MS/NP 0.25 mmI.D. x 30 m, df=0.25 um AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C(2 min)-15 C/min - 330C AC$CHROMATOGRAPHY: RETENTION_INDEX 1213 AC$CHROMATOGRAPHY: RETENTION_TIME 407.84 AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-0udi-0900000000-228dd3700017b511ddd9 PK$NUM_PEAK: 357 PK$PEAK: m/z int. rel.int. 86.050000 1405.000000 16 87.000000 2310.000000 26 88.050000 1537.000000 17 89.000000 33764.000000 382 90.000000 2322.000000 26 91.000000 1690.000000 19 92.000000 127.000000 1 93.000000 186.000000 2 94.000000 3.000000 1 95.000000 113.000000 1 96.000000 82.000000 1 97.000000 182.000000 2 98.000000 748.000000 8 99.150000 1087.000000 12 100.050000 47017.000000 532 101.000000 12169.000000 138 102.000000 17596.000000 199 103.000000 88319.000000 999 104.050000 8692.000000 98 105.050000 16993.000000 192 106.000000 1289.000000 15 107.000000 714.000000 8 108.000000 150.000000 2 109.000000 60.000000 1 110.000000 194.000000 2 111.000000 118.000000 1 112.000000 375.000000 4 113.000000 524.000000 6 114.000000 3644.000000 41 115.000000 2562.000000 29 116.000000 1946.000000 22 117.000000 32876.000000 372 118.000000 3623.000000 41 119.000000 3623.000000 41 120.000000 226.000000 3 121.000000 190.000000 2 122.000000 57.000000 1 123.000000 65.000000 1 124.000000 33.000000 1 125.000000 33.000000 1 126.000000 2169.000000 25 127.000000 522.000000 6 128.000000 938.000000 11 128.950000 1933.000000 22 130.000000 614.000000 7 131.000000 19575.000000 221 132.050000 2775.000000 31 133.000000 42785.000000 484 134.000000 5087.000000 58 135.000000 2534.000000 29 136.000000 366.000000 4 137.000000 22.000000 1 138.000000 49.000000 1 139.000000 42.000000 1 140.000000 36.000000 1 141.000000 86.000000 1 142.050000 2364.000000 27 143.000000 558.000000 6 144.000000 342.000000 4 145.000000 305.000000 3 146.000000 236.000000 3 147.050000 66279.000000 750 148.050000 9708.000000 110 149.050000 5170.000000 58 150.000000 641.000000 7 151.000000 220.000000 2 152.000000 62.000000 1 153.000000 135.000000 2 154.000000 111.000000 1 155.000000 31.000000 1 157.000000 137.000000 2 158.000000 1286.000000 15 159.000000 406.000000 5 160.050000 25184.000000 285 161.050000 3287.000000 37 162.050000 1085.000000 12 163.050000 9409.000000 106 164.050000 1451.000000 16 165.000000 926.000000 10 166.000000 111.000000 1 167.000000 42.000000 1 168.000000 121.000000 1 169.000000 63.000000 1 170.000000 36.000000 1 171.000000 103.000000 1 172.050000 1684.000000 19 172.950000 2031.000000 23 174.000000 548.000000 6 175.000000 972.000000 11 176.000000 153.000000 2 177.000000 513.000000 6 178.000000 74.000000 1 179.000000 92.000000 1 180.000000 70.000000 1 181.000000 34.000000 1 182.000000 143.000000 2 183.000000 26.000000 1 184.000000 76.000000 1 185.000000 49.000000 1 185.950000 1939.000000 22 187.000000 460.000000 5 188.000000 383.000000 4 189.000000 10919.000000 124 189.950000 1882.000000 21 191.000000 13082.000000 148 191.950000 2491.000000 28 192.950000 1101.000000 12 193.900000 178.000000 2 194.900000 127.000000 1 195.900000 106.000000 1 196.900000 100.000000 1 197.900000 6.000000 1 198.900000 22.000000 1 199.900000 11561.000000 131 201.000000 5170.000000 58 201.950000 1638.000000 19 203.000000 414.000000 5 204.000000 775.000000 9 204.950000 1750.000000 20 205.900000 292.000000 3 206.900000 356.000000 4 207.900000 89.000000 1 208.900000 31.000000 1 209.900000 34.000000 1 211.900000 57.000000 1 212.900000 44.000000 1 213.900000 162.000000 2 215.950000 1509.000000 17 217.000000 348.000000 4 218.000000 518.000000 6 219.000000 361.000000 4 220.000000 87.000000 1 221.000000 111.000000 1 222.000000 11.000000 1 223.000000 57.000000 1 224.000000 98.000000 1 225.000000 65.000000 1 226.000000 57.000000 1 227.000000 86.000000 1 228.000000 153.000000 2 229.000000 138.000000 2 230.000000 87.000000 1 231.000000 124.000000 1 231.950000 8615.000000 97 233.000000 1966.000000 22 234.000000 743.000000 8 235.000000 55.000000 1 236.000000 41.000000 1 237.000000 79.000000 1 238.000000 46.000000 1 239.000000 18.000000 1 240.000000 57.000000 1 241.000000 90.000000 1 242.000000 41.000000 1 243.000000 73.000000 1 245.000000 10.000000 1 247.000000 87.000000 1 248.000000 486.000000 5 249.000000 89.000000 1 250.000000 110.000000 1 252.000000 34.000000 1 253.000000 300.000000 3 254.000000 98.000000 1 255.000000 82.000000 1 256.000000 66.000000 1 257.000000 6.000000 1 259.000000 21.000000 1 260.000000 89.000000 1 261.000000 6.000000 1 262.000000 24.000000 1 263.000000 7348.000000 83 263.950000 1549.000000 18 264.900000 602.000000 7 265.900000 89.000000 1 266.900000 106.000000 1 267.900000 27.000000 1 268.900000 30.000000 1 269.900000 54.000000 1 270.900000 79.000000 1 271.900000 153.000000 2 272.900000 42.000000 1 273.900000 63.000000 1 275.900000 31.000000 1 276.900000 66.000000 1 277.900000 81.000000 1 278.900000 62.000000 1 280.900000 103.000000 1 281.900000 95.000000 1 282.900000 82.000000 1 283.900000 24.000000 1 284.900000 118.000000 1 285.900000 92.000000 1 286.900000 92.000000 1 288.900000 102.000000 1 289.900000 102.000000 1 291.900000 89.000000 1 292.900000 22.000000 1 293.900000 66.000000 1 294.900000 30.000000 1 295.900000 36.000000 1 296.900000 27.000000 1 297.900000 5.000000 1 298.900000 36.000000 1 299.900000 38.000000 1 300.900000 8.000000 1 301.900000 47.000000 1 303.900000 68.000000 1 304.900000 121.000000 1 305.900000 22.000000 1 306.900000 100.000000 1 307.900000 65.000000 1 309.900000 71.000000 1 310.900000 8.000000 1 311.900000 14.000000 1 312.900000 14.000000 1 313.900000 18.000000 1 314.900000 66.000000 1 315.900000 111.000000 1 316.900000 90.000000 1 317.900000 50.000000 1 318.900000 46.000000 1 319.900000 31.000000 1 320.900000 119.000000 1 321.900000 29.000000 1 322.900000 30.000000 1 323.900000 79.000000 1 324.900000 42.000000 1 325.900000 42.000000 1 326.900000 153.000000 2 327.900000 70.000000 1 328.900000 54.000000 1 329.900000 110.000000 1 330.900000 63.000000 1 331.900000 113.000000 1 333.900000 52.000000 1 335.900000 30.000000 1 337.900000 65.000000 1 340.900000 126.000000 1 341.900000 39.000000 1 342.900000 29.000000 1 344.900000 41.000000 1 345.900000 3.000000 1 348.900000 47.000000 1 349.900000 33.000000 1 352.900000 86.000000 1 353.900000 78.000000 1 354.900000 58.000000 1 355.900000 68.000000 1 358.900000 36.000000 1 359.900000 6.000000 1 360.900000 86.000000 1 361.900000 16.000000 1 362.900000 18.000000 1 363.900000 92.000000 1 364.900000 22.000000 1 365.900000 73.000000 1 366.900000 57.000000 1 367.900000 3.000000 1 368.900000 39.000000 1 369.900000 5.000000 1 370.900000 22.000000 1 373.900000 102.000000 1 375.900000 3.000000 1 376.900000 44.000000 1 377.900000 34.000000 1 378.900000 38.000000 1 379.900000 103.000000 1 380.900000 106.000000 1 381.900000 3.000000 1 382.900000 27.000000 1 383.900000 79.000000 1 384.900000 46.000000 1 385.900000 6.000000 1 389.900000 70.000000 1 390.900000 14.000000 1 391.900000 95.000000 1 392.900000 60.000000 1 393.900000 97.000000 1 395.900000 66.000000 1 396.900000 33.000000 1 398.900000 31.000000 1 399.900000 19.000000 1 400.900000 63.000000 1 402.900000 95.000000 1 403.900000 36.000000 1 404.900000 95.000000 1 405.900000 159.000000 2 408.900000 11.000000 1 409.900000 10.000000 1 410.900000 29.000000 1 411.900000 24.000000 1 412.900000 58.000000 1 414.900000 79.000000 1 415.900000 39.000000 1 416.900000 16.000000 1 417.900000 100.000000 1 418.900000 36.000000 1 419.900000 49.000000 1 421.900000 124.000000 1 422.900000 76.000000 1 423.900000 97.000000 1 424.900000 30.000000 1 425.900000 55.000000 1 429.900000 41.000000 1 431.900000 41.000000 1 432.900000 26.000000 1 433.900000 89.000000 1 434.900000 111.000000 1 436.900000 22.000000 1 437.900000 58.000000 1 438.900000 39.000000 1 439.900000 60.000000 1 440.900000 31.000000 1 442.900000 29.000000 1 443.900000 103.000000 1 444.900000 22.000000 1 445.900000 36.000000 1 446.900000 18.000000 1 448.900000 78.000000 1 450.900000 34.000000 1 451.900000 54.000000 1 453.900000 26.000000 1 455.900000 70.000000 1 457.900000 30.000000 1 459.900000 22.000000 1 460.900000 82.000000 1 461.900000 68.000000 1 462.900000 27.000000 1 463.900000 63.000000 1 464.900000 81.000000 1 465.900000 18.000000 1 466.900000 66.000000 1 467.900000 82.000000 1 468.900000 81.000000 1 469.900000 39.000000 1 470.900000 19.000000 1 471.900000 13.000000 1 472.900000 68.000000 1 474.900000 24.000000 1 475.900000 57.000000 1 476.900000 31.000000 1 477.900000 71.000000 1 478.900000 84.000000 1 481.900000 5.000000 1 482.900000 6.000000 1 483.900000 73.000000 1 484.900000 54.000000 1 485.900000 89.000000 1 486.900000 31.000000 1 488.900000 44.000000 1 489.900000 10.000000 1 490.900000 129.000000 1 492.900000 30.000000 1 493.900000 24.000000 1 494.900000 52.000000 1 496.900000 13.000000 1 497.900000 54.000000 1 //