MassBank Record: GLS00128



 Octanoic acid; EI-B; MS; 1 TMS; RT: 440.72 s 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: GLS00128
RECORD_TITLE: Octanoic acid; EI-B; MS; 1 TMS; RT: 440.72 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$NAME: Octanoic acid CH$NAME: n-Caprylic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C8H16O2 CH$EXACT_MASS: 144.11503 CH$SMILES: CCCCCCCC(O)=O CH$IUPAC: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) CH$LINK: CAS 124-07-2 CH$LINK: CHEBI 28837 CH$LINK: KEGG C06423 CH$LINK: PUBCHEM 8658
AC$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 1264 AC$CHROMATOGRAPHY: RETENTION_TIME 440.72 AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-0uyi-0931100000-7668e36e436054042b5c PK$NUM_PEAK: 351 PK$PEAK: m/z int. rel.int. 86.000000 287.000000 35 87.000000 247.000000 30 88.000000 183.000000 22 89.000000 286.000000 35 90.000000 127.000000 15 91.000000 116.000000 14 92.000000 161.000000 20 93.000000 225.000000 27 94.000000 36.000000 4 95.000000 98.000000 12 96.000000 78.000000 9 97.000000 266.000000 32 98.000000 386.000000 47 99.000000 305.000000 37 100.000000 124.000000 15 101.000000 268.000000 33 102.000000 3.000000 1 103.000000 74.000000 9 104.000000 122.000000 15 105.000000 561.000000 68 106.000000 121.000000 15 107.000000 233.000000 28 109.000000 687.000000 84 110.000000 79.000000 10 111.000000 78.000000 9 113.000000 57.000000 7 114.000000 140.000000 17 115.000000 329.000000 40 116.000000 561.000000 68 117.050000 8206.000000 999 118.000000 713.000000 87 119.000000 266.000000 32 120.000000 5.000000 1 121.000000 89.000000 11 122.000000 36.000000 4 123.000000 13.000000 2 124.000000 5.000000 1 125.000000 100.000000 12 126.000000 121.000000 15 127.000000 199.000000 24 129.050000 2795.000000 340 130.000000 407.000000 50 131.050000 3215.000000 391 132.050000 2301.000000 280 133.100000 578.000000 70 134.100000 90.000000 11 135.100000 39.000000 5 136.100000 33.000000 4 137.100000 98.000000 12 140.100000 44.000000 5 141.100000 68.000000 8 142.100000 55.000000 7 143.100000 250.000000 30 144.100000 81.000000 10 145.050000 1155.000000 141 146.000000 130.000000 16 147.000000 46.000000 6 148.000000 90.000000 11 149.000000 1090.000000 133 150.000000 210.000000 26 151.000000 38.000000 5 152.000000 60.000000 7 153.000000 24.000000 3 154.000000 97.000000 12 155.000000 201.000000 24 156.000000 44.000000 5 157.000000 460.000000 56 158.000000 148.000000 18 159.000000 455.000000 55 160.000000 166.000000 20 161.000000 2.000000 1 162.000000 103.000000 13 163.000000 121.000000 15 164.000000 70.000000 9 165.000000 8.000000 1 166.000000 29.000000 4 167.000000 84.000000 10 168.000000 73.000000 9 169.000000 42.000000 5 171.000000 89.000000 11 172.000000 36.000000 4 173.000000 498.000000 61 174.000000 90.000000 11 175.000000 137.000000 17 176.000000 257.000000 31 177.000000 278.000000 34 178.000000 150.000000 18 179.000000 16.000000 2 180.000000 57.000000 7 184.000000 124.000000 15 185.000000 95.000000 12 186.000000 30.000000 4 187.000000 274.000000 33 188.000000 26.000000 3 189.000000 86.000000 10 190.000000 39.000000 5 191.000000 6.000000 1 192.000000 134.000000 16 193.000000 97.000000 12 195.000000 49.000000 6 197.000000 41.000000 5 198.000000 108.000000 13 199.000000 114.000000 14 200.000000 21.000000 3 201.050000 7420.000000 903 202.050000 1343.000000 163 203.100000 337.000000 41 204.100000 97.000000 12 205.100000 105.000000 13 206.100000 31.000000 4 207.100000 36.000000 4 208.100000 41.000000 5 210.100000 92.000000 11 211.100000 68.000000 8 212.100000 65.000000 8 213.100000 52.000000 6 214.100000 44.000000 5 215.100000 30.000000 4 216.100000 50.000000 6 217.100000 135.000000 16 218.100000 156.000000 19 219.100000 140.000000 17 220.100000 5.000000 1 221.100000 55.000000 7 222.100000 38.000000 5 223.100000 24.000000 3 224.100000 33.000000 4 225.100000 47.000000 6 226.100000 11.000000 1 227.100000 8.000000 1 228.100000 105.000000 13 229.100000 60.000000 7 230.100000 2.000000 1 233.100000 34.000000 4 234.100000 60.000000 7 236.100000 38.000000 5 237.100000 105.000000 13 238.100000 30.000000 4 239.100000 36.000000 4 241.100000 14.000000 2 242.100000 27.000000 3 243.100000 92.000000 11 244.100000 98.000000 12 245.100000 31.000000 4 247.100000 52.000000 6 248.100000 42.000000 5 249.100000 41.000000 5 250.100000 66.000000 8 251.100000 46.000000 6 252.100000 62.000000 8 253.100000 87.000000 11 254.100000 58.000000 7 255.100000 98.000000 12 257.100000 86.000000 10 258.100000 76.000000 9 259.100000 66.000000 8 260.100000 57.000000 7 261.100000 3.000000 1 263.100000 41.000000 5 264.100000 129.000000 16 265.100000 22.000000 3 266.100000 26.000000 3 267.100000 79.000000 10 268.100000 33.000000 4 270.100000 66.000000 8 271.100000 41.000000 5 272.100000 49.000000 6 273.100000 26.000000 3 274.100000 68.000000 8 277.100000 47.000000 6 278.100000 108.000000 13 279.100000 89.000000 11 280.100000 70.000000 9 281.100000 97.000000 12 282.100000 63.000000 8 283.100000 44.000000 5 284.100000 90.000000 11 285.100000 30.000000 4 287.100000 44.000000 5 291.100000 8.000000 1 292.100000 38.000000 5 294.100000 65.000000 8 295.100000 58.000000 7 296.100000 89.000000 11 297.100000 18.000000 2 298.100000 71.000000 9 299.100000 6.000000 1 300.100000 71.000000 9 301.100000 81.000000 10 302.100000 65.000000 8 303.100000 50.000000 6 306.100000 50.000000 6 307.100000 31.000000 4 308.100000 42.000000 5 309.100000 57.000000 7 310.100000 18.000000 2 312.100000 84.000000 10 313.100000 57.000000 7 315.100000 14.000000 2 316.100000 21.000000 3 317.100000 19.000000 2 318.100000 97.000000 12 321.100000 60.000000 7 322.100000 102.000000 12 323.100000 33.000000 4 324.100000 13.000000 2 325.100000 89.000000 11 327.100000 27.000000 3 328.100000 97.000000 12 329.100000 16.000000 2 331.100000 50.000000 6 332.100000 26.000000 3 333.100000 2.000000 1 334.100000 18.000000 2 335.100000 103.000000 13 336.100000 44.000000 5 337.100000 81.000000 10 341.100000 86.000000 10 342.100000 102.000000 12 343.100000 18.000000 2 344.100000 44.000000 5 345.100000 60.000000 7 346.100000 41.000000 5 347.100000 11.000000 1 349.100000 27.000000 3 350.100000 42.000000 5 351.100000 65.000000 8 352.100000 103.000000 13 353.100000 92.000000 11 354.100000 57.000000 7 355.100000 5.000000 1 356.100000 29.000000 4 357.100000 94.000000 11 358.100000 66.000000 8 359.100000 10.000000 1 360.100000 100.000000 12 361.100000 38.000000 5 362.100000 126.000000 15 363.100000 70.000000 9 364.100000 46.000000 6 365.100000 38.000000 5 366.100000 33.000000 4 367.100000 108.000000 13 368.100000 39.000000 5 369.100000 22.000000 3 370.100000 21.000000 3 371.100000 52.000000 6 372.100000 11.000000 1 373.100000 2.000000 1 375.100000 42.000000 5 376.100000 31.000000 4 377.100000 60.000000 7 378.100000 46.000000 6 380.100000 82.000000 10 381.100000 100.000000 12 382.100000 10.000000 1 383.100000 24.000000 3 385.100000 46.000000 6 386.100000 130.000000 16 387.100000 71.000000 9 389.100000 87.000000 11 390.100000 87.000000 11 391.100000 47.000000 6 392.100000 126.000000 15 393.100000 68.000000 8 394.100000 38.000000 5 396.100000 74.000000 9 397.100000 121.000000 15 399.100000 6.000000 1 401.100000 13.000000 2 402.100000 134.000000 16 404.100000 74.000000 9 405.100000 111.000000 14 406.100000 71.000000 9 407.100000 39.000000 5 409.100000 10.000000 1 410.100000 66.000000 8 411.100000 29.000000 4 412.100000 95.000000 12 413.100000 62.000000 8 415.100000 33.000000 4 416.100000 82.000000 10 417.100000 62.000000 8 418.100000 8.000000 1 420.100000 118.000000 14 421.100000 63.000000 8 422.100000 76.000000 9 423.100000 42.000000 5 424.100000 24.000000 3 425.100000 68.000000 8 426.100000 106.000000 13 427.100000 60.000000 7 428.100000 6.000000 1 429.100000 65.000000 8 430.100000 52.000000 6 431.100000 21.000000 3 432.100000 68.000000 8 433.100000 22.000000 3 436.100000 68.000000 8 437.100000 19.000000 2 438.100000 50.000000 6 440.100000 114.000000 14 441.100000 97.000000 12 442.100000 122.000000 15 443.100000 11.000000 1 444.100000 21.000000 3 446.100000 66.000000 8 447.100000 6.000000 1 448.100000 95.000000 12 449.100000 33.000000 4 450.100000 84.000000 10 451.100000 44.000000 5 452.100000 71.000000 9 454.100000 55.000000 7 455.100000 126.000000 15 456.100000 55.000000 7 457.100000 14.000000 2 459.100000 19.000000 2 460.100000 105.000000 13 461.100000 8.000000 1 462.100000 63.000000 8 463.100000 39.000000 5 464.100000 106.000000 13 465.100000 50.000000 6 466.100000 113.000000 14 467.100000 86.000000 10 468.100000 36.000000 4 470.100000 62.000000 8 471.100000 70.000000 9 472.100000 24.000000 3 473.100000 39.000000 5 474.100000 55.000000 7 475.100000 98.000000 12 476.100000 49.000000 6 477.100000 38.000000 5 478.100000 86.000000 10 479.100000 97.000000 12 480.100000 27.000000 3 481.100000 108.000000 13 484.100000 73.000000 9 485.100000 65.000000 8 486.100000 78.000000 9 487.100000 39.000000 5 488.100000 39.000000 5 489.100000 8.000000 1 490.100000 76.000000 9 492.100000 74.000000 9 495.100000 58.000000 7 496.100000 164.000000 20 497.100000 3.000000 1 499.100000 29.000000 4 //