MassBank Record: GLS00061



 3-Hydroxypyruvic acid; EI-B; MS; n TMS; RT: 460.79 s 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: GLS00061
RECORD_TITLE: 3-Hydroxypyruvic acid; EI-B; MS; n TMS; RT: 460.79 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: GL Sciences Inc.
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$NAME: 3-Hydroxypyruvic acid CH$NAME: 3-Hydroxypyruvate CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C3H4O4 CH$EXACT_MASS: 104.01096 CH$SMILES: OCC(=O)C(O)=O CH$IUPAC: InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7) CH$LINK: CAS 1113-60-6 CH$LINK: CHEBI 30841 CH$LINK: KEGG C00168 CH$LINK: PUBCHEM 3468
AC$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 1295 AC$CHROMATOGRAPHY: RETENTION_TIME 460.79 AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-0gvk-1920000000-c10a7388ab610f99688d PK$NUM_PEAK: 360 PK$PEAK: m/z int. rel.int. 86.000000 1250.000000 55 87.000000 626.000000 28 88.100000 575.000000 25 89.050000 9178.000000 407 90.100000 690.000000 31 91.100000 444.000000 20 92.100000 41.000000 2 93.100000 273.000000 12 94.100000 94.000000 4 95.100000 130.000000 6 96.100000 220.000000 10 97.100000 114.000000 5 98.100000 375.000000 17 99.000000 410.000000 18 100.050000 10069.000000 446 101.000000 1014.000000 45 102.150000 1685.000000 75 103.100000 8020.000000 356 104.100000 825.000000 37 105.100000 863.000000 38 106.100000 127.000000 6 107.100000 89.000000 4 108.100000 55.000000 2 110.100000 55.000000 2 111.100000 24.000000 1 113.100000 222.000000 10 114.100000 13065.000000 579 115.100000 1383.000000 61 116.100000 665.000000 29 117.100000 806.000000 36 118.100000 130.000000 6 119.100000 828.000000 37 120.100000 60.000000 3 121.100000 47.000000 2 123.100000 49.000000 2 124.100000 143.000000 6 125.100000 18.000000 1 126.100000 100.000000 4 128.050000 3856.000000 171 129.000000 684.000000 30 130.150000 1281.000000 57 131.100000 2242.000000 99 132.100000 399.000000 18 133.050000 2146.000000 95 134.100000 385.000000 17 135.100000 241.000000 11 136.100000 22.000000 1 137.100000 130.000000 6 139.100000 159.000000 7 140.100000 66.000000 3 141.100000 94.000000 4 142.100000 194.000000 9 143.100000 130.000000 6 144.100000 210.000000 9 145.100000 102.000000 5 146.100000 270.000000 12 147.150000 22535.000000 999 148.150000 3452.000000 153 149.100000 2345.000000 104 150.100000 231.000000 10 151.100000 98.000000 4 152.100000 30.000000 1 153.100000 57.000000 3 154.100000 146.000000 6 155.100000 66.000000 3 156.100000 516.000000 23 157.100000 276.000000 12 158.100000 785.000000 35 159.100000 103.000000 5 160.100000 1884.000000 84 161.100000 294.000000 13 162.100000 166.000000 7 163.150000 1578.000000 70 164.100000 343.000000 15 165.100000 198.000000 9 166.100000 94.000000 4 167.100000 158.000000 7 168.100000 41.000000 2 169.100000 36.000000 2 170.100000 46.000000 2 171.100000 282.000000 13 172.150000 1451.000000 64 173.100000 270.000000 12 174.100000 164.000000 7 175.100000 105.000000 5 176.100000 79.000000 4 177.100000 2375.000000 105 178.100000 497.000000 22 179.100000 225.000000 10 180.100000 73.000000 3 181.100000 103.000000 5 183.100000 29.000000 1 184.100000 172.000000 8 185.100000 121.000000 5 186.050000 1544.000000 68 187.100000 196.000000 9 188.100000 828.000000 37 189.100000 385.000000 17 190.100000 138.000000 6 191.100000 582.000000 26 192.100000 58.000000 3 193.100000 82.000000 4 194.100000 73.000000 3 195.100000 185.000000 8 196.100000 27.000000 1 197.100000 29.000000 1 198.100000 57.000000 3 199.100000 26.000000 1 200.100000 145.000000 6 201.100000 601.000000 27 202.100000 198.000000 9 203.100000 196.000000 9 204.100000 1694.000000 75 205.100000 383.000000 17 206.100000 217.000000 10 207.100000 559.000000 25 208.100000 122.000000 5 209.100000 98.000000 4 210.100000 106.000000 5 212.100000 74.000000 3 213.100000 8.000000 1 215.100000 108.000000 5 216.100000 238.000000 11 217.100000 118.000000 5 218.100000 81.000000 4 219.100000 666.000000 30 220.100000 79.000000 4 222.100000 113.000000 5 223.100000 78.000000 3 224.100000 19.000000 1 225.100000 5.000000 1 227.100000 49.000000 2 228.100000 71.000000 3 229.100000 52.000000 2 230.100000 66.000000 3 231.100000 33.000000 1 232.100000 124.000000 5 233.100000 42.000000 2 234.150000 1150.000000 51 235.200000 316.000000 14 236.200000 201.000000 9 238.200000 26.000000 1 239.200000 73.000000 3 240.200000 46.000000 2 242.200000 24.000000 1 243.200000 82.000000 4 244.200000 110.000000 5 245.200000 50.000000 2 246.200000 982.000000 44 247.200000 278.000000 12 248.200000 122.000000 5 250.200000 60.000000 3 252.200000 49.000000 2 253.200000 454.000000 20 254.200000 236.000000 10 255.200000 2.000000 1 256.200000 135.000000 6 257.200000 34.000000 2 258.200000 52.000000 2 259.200000 42.000000 2 260.200000 90.000000 4 261.100000 33.000000 1 262.100000 10722.000000 475 263.100000 2132.000000 95 264.050000 1036.000000 46 265.100000 118.000000 5 266.100000 68.000000 3 267.100000 158.000000 7 268.100000 162.000000 7 269.100000 82.000000 4 270.100000 97.000000 4 271.100000 55.000000 2 272.100000 148.000000 7 273.100000 21.000000 1 274.100000 60.000000 3 275.100000 106.000000 5 276.100000 49.000000 2 277.100000 86.000000 4 278.100000 90.000000 4 279.100000 31.000000 1 280.100000 81.000000 4 281.100000 84.000000 4 282.100000 159.000000 7 283.100000 201.000000 9 284.100000 60.000000 3 286.100000 22.000000 1 287.100000 52.000000 2 288.100000 65.000000 3 289.100000 33.000000 1 290.100000 29.000000 1 292.100000 30.000000 1 293.100000 100.000000 4 294.100000 42.000000 2 295.100000 10.000000 1 296.100000 119.000000 5 297.100000 38.000000 2 298.100000 84.000000 4 299.100000 22.000000 1 300.100000 143.000000 6 301.100000 74.000000 3 302.100000 52.000000 2 303.100000 90.000000 4 304.100000 95.000000 4 305.100000 57.000000 3 306.100000 8.000000 1 307.100000 58.000000 3 308.100000 19.000000 1 309.100000 65.000000 3 310.100000 57.000000 3 311.100000 86.000000 4 312.100000 36.000000 2 313.100000 58.000000 3 314.100000 97.000000 4 315.100000 66.000000 3 316.100000 84.000000 4 317.100000 50.000000 2 318.100000 46.000000 2 319.100000 66.000000 3 320.100000 73.000000 3 321.100000 98.000000 4 322.100000 44.000000 2 323.100000 87.000000 4 324.100000 137.000000 6 325.100000 73.000000 3 326.100000 24.000000 1 327.100000 46.000000 2 328.100000 65.000000 3 329.100000 166.000000 7 330.100000 18.000000 1 331.100000 199.000000 9 332.100000 76.000000 3 333.100000 76.000000 3 335.100000 36.000000 2 336.100000 13.000000 1 337.100000 73.000000 3 338.100000 68.000000 3 340.100000 34.000000 2 341.100000 57.000000 3 342.100000 39.000000 2 343.100000 21.000000 1 344.100000 121.000000 5 345.100000 11.000000 1 346.100000 185.000000 8 348.100000 146.000000 6 349.100000 105.000000 5 350.100000 50.000000 2 351.100000 92.000000 4 352.100000 71.000000 3 355.100000 19.000000 1 358.100000 84.000000 4 361.100000 132.000000 6 362.100000 81.000000 4 363.100000 103.000000 5 364.100000 57.000000 3 367.100000 92.000000 4 368.100000 62.000000 3 369.100000 60.000000 3 370.100000 60.000000 3 371.100000 44.000000 2 372.100000 39.000000 2 373.100000 103.000000 5 374.100000 29.000000 1 375.100000 6.000000 1 376.100000 21.000000 1 377.100000 57.000000 3 378.100000 33.000000 1 379.100000 36.000000 2 381.100000 18.000000 1 382.100000 108.000000 5 383.100000 31.000000 1 384.100000 39.000000 2 385.100000 87.000000 4 388.100000 92.000000 4 389.100000 110.000000 5 390.100000 68.000000 3 391.100000 52.000000 2 392.100000 22.000000 1 393.100000 106.000000 5 394.100000 47.000000 2 395.100000 47.000000 2 396.100000 44.000000 2 397.100000 50.000000 2 398.100000 29.000000 1 399.100000 103.000000 5 400.100000 145.000000 6 401.100000 89.000000 4 403.100000 73.000000 3 404.100000 79.000000 4 405.100000 178.000000 8 406.100000 140.000000 6 407.100000 134.000000 6 408.100000 18.000000 1 410.100000 19.000000 1 411.100000 16.000000 1 412.100000 34.000000 2 413.100000 52.000000 2 414.100000 145.000000 6 416.100000 30.000000 1 417.100000 26.000000 1 418.100000 33.000000 1 421.100000 27.000000 1 423.100000 42.000000 2 427.100000 47.000000 2 428.100000 38.000000 2 429.100000 47.000000 2 430.100000 5.000000 1 431.100000 54.000000 2 432.100000 87.000000 4 433.100000 86.000000 4 434.100000 19.000000 1 435.100000 74.000000 3 436.100000 156.000000 7 437.100000 60.000000 3 438.100000 18.000000 1 440.100000 27.000000 1 441.100000 24.000000 1 443.100000 31.000000 1 444.100000 27.000000 1 446.100000 24.000000 1 448.100000 22.000000 1 449.100000 60.000000 3 450.100000 14.000000 1 451.100000 105.000000 5 452.100000 6.000000 1 453.100000 86.000000 4 454.100000 71.000000 3 456.100000 79.000000 4 457.100000 68.000000 3 458.100000 66.000000 3 459.100000 98.000000 4 463.100000 79.000000 4 464.100000 89.000000 4 465.100000 21.000000 1 466.100000 39.000000 2 468.100000 119.000000 5 469.100000 74.000000 3 470.100000 26.000000 1 471.100000 44.000000 2 472.100000 50.000000 2 473.100000 30.000000 1 474.100000 27.000000 1 475.100000 97.000000 4 476.100000 58.000000 3 477.100000 78.000000 3 478.100000 76.000000 3 479.100000 50.000000 2 480.100000 52.000000 2 481.100000 54.000000 2 482.100000 44.000000 2 483.100000 55.000000 2 485.100000 70.000000 3 488.100000 8.000000 1 489.100000 30.000000 1 491.100000 44.000000 2 492.100000 60.000000 3 493.100000 8.000000 1 494.100000 66.000000 3 496.100000 81.000000 4 498.100000 70.000000 3 499.100000 47.000000 2 //