MassBank Record: GLS00034



 Ketovaline; EI-B; MS; Scan 1477; RT: 357.33 s 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: GLS00034
RECORD_TITLE: Ketovaline; EI-B; MS; Scan 1477; RT: 357.33 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$NAME: Ketovaline CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C5H8O3 CH$EXACT_MASS: 116.04734 CH$SMILES: CC(C)C(=O)C(O)=O CH$IUPAC: InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) CH$LINK: CAS 759-05-7 CH$LINK: CHEBI 11851 CH$LINK: KEGG C00141 CH$LINK: PUBCHEM 3441
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$CHROMATOGRAPHY: RETENTION_INDEX 1140 AC$CHROMATOGRAPHY: RETENTION_TIME 357.33 AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-0f79-5920000000-759a2f01b4f52767ade2 PK$NUM_PEAK: 352 PK$PEAK: m/z int. rel.int. 85.950000 11533.000000 112 87.000000 1265.000000 12 88.150000 1511.000000 15 89.050000 103268.000000 999 90.050000 9171.000000 89 91.050000 4635.000000 45 92.000000 262.000000 3 93.000000 390.000000 4 94.000000 311.000000 3 95.000000 337.000000 3 96.050000 7700.000000 74 97.000000 938.000000 9 98.100000 1822.000000 18 99.050000 11603.000000 112 100.100000 39679.000000 384 101.050000 6824.000000 66 102.000000 998.000000 10 103.000000 1484.000000 14 104.100000 273.000000 3 105.100000 13740.000000 133 106.100000 1350.000000 13 107.100000 610.000000 6 108.100000 134.000000 1 109.100000 33.000000 1 110.100000 185.000000 2 111.000000 228.000000 2 112.050000 3565.000000 34 113.000000 732.000000 7 114.100000 1466.000000 14 115.100000 737.000000 7 116.000000 623.000000 6 117.050000 10359.000000 100 118.150000 1391.000000 13 119.100000 594.000000 6 120.100000 100.000000 1 121.100000 46.000000 1 122.100000 24.000000 1 123.100000 30.000000 1 124.100000 54.000000 1 125.100000 71.000000 1 126.100000 6066.000000 59 127.100000 23857.000000 231 128.050000 26195.000000 253 129.100000 3983.000000 39 130.050000 1540.000000 15 131.050000 1082.000000 10 132.000000 86.000000 1 133.000000 266.000000 3 134.000000 71.000000 1 135.000000 68.000000 1 138.000000 89.000000 1 139.000000 121.000000 1 140.100000 3279.000000 32 141.100000 6588.000000 64 142.150000 7766.000000 75 143.100000 10162.000000 98 144.150000 1925.000000 19 145.100000 471.000000 5 146.100000 178.000000 2 147.100000 306.000000 3 148.100000 153.000000 1 149.100000 127.000000 1 150.100000 21.000000 1 152.100000 49.000000 1 153.100000 50.000000 1 154.100000 19.000000 1 155.100000 57.000000 1 156.100000 318.000000 3 157.100000 316.000000 3 158.100000 954.000000 9 159.100000 180.000000 2 161.100000 156.000000 2 162.100000 82.000000 1 163.100000 97.000000 1 164.100000 24.000000 1 165.100000 30.000000 1 166.100000 44.000000 1 167.100000 68.000000 1 168.100000 116.000000 1 169.100000 33.000000 1 170.050000 1500.000000 15 171.000000 522.000000 5 172.000000 506.000000 5 173.000000 74.000000 1 174.050000 1823.000000 18 175.000000 274.000000 3 176.000000 98.000000 1 177.000000 76.000000 1 178.000000 2.000000 1 179.000000 113.000000 1 181.000000 153.000000 1 182.000000 95.000000 1 184.000000 29.000000 1 185.100000 297.000000 3 186.050000 41494.000000 401 187.050000 5617.000000 54 188.000000 2114.000000 20 189.000000 268.000000 3 190.000000 14.000000 1 191.000000 202.000000 2 193.000000 111.000000 1 194.000000 118.000000 1 195.000000 41.000000 1 197.000000 29.000000 1 198.000000 29.000000 1 199.000000 31.000000 1 200.000000 86.000000 1 201.000000 174.000000 2 202.050000 57882.000000 560 203.050000 8581.000000 83 204.050000 2473.000000 24 205.100000 193.000000 2 207.100000 449.000000 4 208.100000 182.000000 2 209.100000 27.000000 1 210.100000 74.000000 1 211.100000 169.000000 2 213.100000 92.000000 1 214.100000 50.000000 1 215.100000 116.000000 1 216.100000 146.000000 1 217.100000 2228.000000 22 218.100000 538.000000 5 219.100000 617.000000 6 220.100000 103.000000 1 221.100000 126.000000 1 222.100000 44.000000 1 223.100000 132.000000 1 224.100000 71.000000 1 225.100000 111.000000 1 226.100000 38.000000 1 227.100000 46.000000 1 229.100000 16.000000 1 230.100000 21.000000 1 231.100000 54.000000 1 233.100000 74.000000 1 234.100000 16.000000 1 236.100000 49.000000 1 237.100000 6.000000 1 238.100000 52.000000 1 240.100000 50.000000 1 241.100000 55.000000 1 242.100000 65.000000 1 243.100000 79.000000 1 244.100000 41.000000 1 245.100000 62.000000 1 246.100000 46.000000 1 247.100000 50.000000 1 248.100000 70.000000 1 249.100000 39.000000 1 250.100000 46.000000 1 252.100000 129.000000 1 253.100000 447.000000 4 254.100000 124.000000 1 255.100000 71.000000 1 256.100000 60.000000 1 257.100000 97.000000 1 258.100000 55.000000 1 259.100000 31.000000 1 260.100000 10.000000 1 261.100000 60.000000 1 262.100000 86.000000 1 263.100000 42.000000 1 264.100000 202.000000 2 265.100000 92.000000 1 266.100000 16.000000 1 267.100000 92.000000 1 268.100000 135.000000 1 270.100000 22.000000 1 271.100000 21.000000 1 272.100000 22.000000 1 273.100000 90.000000 1 277.100000 44.000000 1 278.100000 27.000000 1 279.100000 52.000000 1 281.100000 257.000000 2 282.100000 81.000000 1 284.100000 47.000000 1 285.100000 130.000000 1 286.100000 87.000000 1 287.100000 55.000000 1 288.100000 81.000000 1 290.100000 74.000000 1 291.100000 30.000000 1 293.100000 6.000000 1 294.100000 49.000000 1 295.100000 19.000000 1 297.100000 143.000000 1 298.100000 39.000000 1 299.100000 2.000000 1 300.100000 30.000000 1 301.100000 82.000000 1 302.100000 62.000000 1 303.100000 62.000000 1 304.100000 26.000000 1 305.100000 57.000000 1 306.100000 84.000000 1 307.100000 52.000000 1 308.100000 78.000000 1 309.100000 46.000000 1 310.100000 54.000000 1 311.100000 36.000000 1 312.100000 89.000000 1 313.100000 3.000000 1 314.100000 18.000000 1 315.100000 57.000000 1 316.100000 90.000000 1 317.100000 71.000000 1 319.100000 2.000000 1 321.100000 102.000000 1 322.100000 114.000000 1 323.100000 111.000000 1 324.100000 57.000000 1 325.100000 70.000000 1 326.100000 60.000000 1 327.100000 121.000000 1 328.100000 19.000000 1 329.100000 108.000000 1 330.100000 36.000000 1 331.100000 206.000000 2 333.100000 68.000000 1 334.100000 57.000000 1 336.100000 78.000000 1 337.100000 19.000000 1 339.100000 52.000000 1 340.100000 62.000000 1 341.100000 143.000000 1 342.100000 21.000000 1 344.100000 2.000000 1 345.100000 8.000000 1 346.100000 90.000000 1 347.100000 26.000000 1 348.100000 103.000000 1 350.100000 57.000000 1 351.100000 21.000000 1 352.100000 33.000000 1 354.100000 87.000000 1 355.100000 18.000000 1 356.100000 95.000000 1 357.100000 26.000000 1 359.100000 27.000000 1 361.100000 44.000000 1 362.100000 89.000000 1 363.100000 6.000000 1 364.100000 30.000000 1 365.100000 10.000000 1 366.100000 71.000000 1 368.100000 3.000000 1 369.100000 36.000000 1 370.100000 86.000000 1 371.100000 55.000000 1 372.100000 36.000000 1 374.100000 49.000000 1 375.100000 54.000000 1 377.100000 5.000000 1 378.100000 11.000000 1 379.100000 79.000000 1 380.100000 81.000000 1 381.100000 98.000000 1 382.100000 68.000000 1 386.100000 30.000000 1 387.100000 24.000000 1 388.100000 47.000000 1 389.100000 16.000000 1 390.100000 36.000000 1 392.100000 39.000000 1 394.100000 36.000000 1 395.100000 6.000000 1 396.100000 19.000000 1 398.100000 70.000000 1 399.100000 30.000000 1 400.100000 70.000000 1 401.100000 39.000000 1 402.100000 34.000000 1 403.100000 18.000000 1 405.100000 121.000000 1 406.100000 11.000000 1 409.100000 24.000000 1 410.100000 41.000000 1 411.100000 3.000000 1 412.100000 65.000000 1 414.100000 62.000000 1 415.100000 103.000000 1 416.100000 103.000000 1 417.100000 68.000000 1 418.100000 24.000000 1 419.100000 24.000000 1 420.100000 14.000000 1 421.100000 26.000000 1 422.100000 13.000000 1 423.100000 8.000000 1 424.100000 14.000000 1 426.100000 6.000000 1 428.100000 18.000000 1 429.100000 52.000000 1 430.100000 73.000000 1 431.100000 5.000000 1 432.100000 38.000000 1 433.100000 76.000000 1 435.100000 50.000000 1 436.100000 60.000000 1 438.100000 14.000000 1 439.100000 84.000000 1 441.100000 33.000000 1 443.100000 39.000000 1 445.100000 13.000000 1 446.100000 13.000000 1 447.100000 126.000000 1 448.100000 14.000000 1 449.100000 89.000000 1 450.100000 24.000000 1 451.100000 135.000000 1 452.100000 60.000000 1 453.100000 118.000000 1 454.100000 110.000000 1 455.100000 121.000000 1 456.100000 38.000000 1 457.100000 71.000000 1 458.100000 98.000000 1 459.100000 33.000000 1 461.100000 98.000000 1 463.100000 134.000000 1 464.100000 62.000000 1 465.100000 13.000000 1 466.100000 14.000000 1 467.100000 70.000000 1 468.100000 5.000000 1 469.100000 47.000000 1 470.100000 65.000000 1 472.100000 6.000000 1 474.100000 76.000000 1 475.100000 22.000000 1 476.100000 57.000000 1 478.100000 71.000000 1 479.100000 50.000000 1 480.100000 24.000000 1 481.100000 38.000000 1 482.100000 46.000000 1 483.100000 14.000000 1 484.100000 30.000000 1 485.100000 6.000000 1 487.100000 58.000000 1 488.100000 8.000000 1 489.100000 114.000000 1 490.100000 6.000000 1 491.100000 13.000000 1 492.100000 82.000000 1 494.100000 5.000000 1 495.100000 143.000000 1 497.100000 137.000000 1 498.100000 82.000000 1 499.100000 52.000000 1 //