MassBank Record: GLS00006



 3-Methylglutaric acid; EI-B; MS; 2 TMS; RT: 540.18 s 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: GLS00006
RECORD_TITLE: 3-Methylglutaric acid; EI-B; MS; 2 TMS; RT: 540.18 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$NAME: 3-Methylglutaric acid CH$NAME: 3-Methylglutarate CH$NAME: 3-Methylpentanedioic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H10O4 CH$EXACT_MASS: 146.05791 CH$SMILES: OC(=O)CC(C)CC(O)=O CH$IUPAC: InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10) CH$LINK: CAS 626-51-7 CH$LINK: PUBCHEM 104328554
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$CHROMATOGRAPHY: RETENTION_INDEX 1428 AC$CHROMATOGRAPHY: RETENTION_TIME 540.18 AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-0002-0930000000-5140c0f39766a00d8482 PK$NUM_PEAK: 371 PK$PEAK: m/z int. rel.int. 86.100000 1452.000000 1 87.050000 3262.000000 3 88.050000 10676.000000 10 89.100000 10316.000000 10 90.050000 1524.000000 1 91.050000 1714.000000 2 92.000000 271.000000 1 93.000000 550.000000 1 94.000000 124.000000 1 95.000000 8894.000000 9 96.000000 881.000000 1 97.050000 3041.000000 3 98.150000 3118.000000 3 99.100000 57665.000000 55 100.050000 7157.000000 7 101.050000 24575.000000 24 102.050000 3251.000000 3 103.000000 4633.000000 4 104.000000 1092.000000 1 105.050000 2709.000000 3 106.000000 482.000000 1 107.000000 350.000000 1 108.000000 55.000000 1 109.050000 2856.000000 3 110.050000 2837.000000 3 111.050000 27775.000000 27 112.100000 3958.000000 4 113.100000 13902.000000 13 114.100000 2452.000000 2 115.100000 8559.000000 8 116.050000 56199.000000 54 117.050000 121042.000000 116 118.050000 12579.000000 12 119.050000 7717.000000 7 120.100000 705.000000 1 121.100000 319.000000 1 122.100000 236.000000 1 123.100000 361.000000 1 124.100000 44.000000 1 125.100000 1186.000000 1 126.100000 340.000000 1 127.100000 6079.000000 6 128.150000 28241.000000 27 129.100000 18066.000000 17 130.100000 87588.000000 84 131.050000 29212.000000 28 132.050000 10310.000000 10 133.050000 53161.000000 51 134.050000 7996.000000 8 135.050000 5619.000000 5 136.100000 615.000000 1 137.100000 130.000000 1 138.100000 116.000000 1 139.100000 262.000000 1 140.100000 122.000000 1 141.100000 38692.000000 37 142.150000 8165.000000 8 143.050000 141914.000000 137 144.100000 22217.000000 21 145.100000 7471.000000 7 146.150000 5952.000000 6 147.100000 1038570.000000 999 148.100000 155102.000000 149 149.100000 131124.000000 126 150.100000 15894.000000 15 151.100000 6033.000000 6 152.100000 454.000000 1 153.100000 132.000000 1 154.100000 102.000000 1 155.100000 922.000000 1 156.150000 2544.000000 2 157.100000 32954.000000 32 158.150000 5668.000000 5 159.100000 145212.000000 140 160.100000 19095.000000 18 161.100000 6961.000000 7 162.100000 10471.000000 10 163.150000 5336.000000 5 164.100000 1433.000000 1 165.100000 615.000000 1 166.100000 30.000000 1 167.100000 215.000000 1 168.100000 41.000000 1 169.050000 1483.000000 1 170.100000 631.000000 1 171.150000 3444.000000 3 172.100000 265010.000000 255 173.100000 60841.000000 59 174.100000 14492.000000 14 175.100000 2830.000000 3 176.100000 369.000000 1 177.100000 385.000000 1 178.100000 2.000000 1 179.100000 422.000000 1 180.100000 113.000000 1 181.100000 161.000000 1 182.100000 65.000000 1 183.100000 524.000000 1 184.000000 166.000000 1 185.050000 30822.000000 30 186.050000 3973.000000 4 187.050000 1868.000000 2 188.100000 378.000000 1 189.050000 24426.000000 23 190.050000 5379.000000 5 191.050000 6406.000000 6 192.000000 966.000000 1 193.000000 543.000000 1 194.000000 177.000000 1 195.000000 103.000000 1 196.000000 26.000000 1 197.000000 121.000000 1 198.000000 79.000000 1 199.150000 2361.000000 2 200.050000 75645.000000 73 201.050000 42153.000000 41 202.050000 8220.000000 8 203.150000 3083.000000 3 204.100000 100374.000000 97 205.050000 19715.000000 19 206.100000 8490.000000 8 207.050000 1599.000000 2 208.100000 353.000000 1 209.100000 105.000000 1 210.100000 102.000000 1 211.100000 21.000000 1 212.100000 21.000000 1 213.100000 114.000000 1 214.100000 24.000000 1 215.100000 4554.000000 4 216.050000 1179.000000 1 217.050000 35880.000000 35 218.000000 7222.000000 7 219.000000 3668.000000 4 220.000000 529.000000 1 221.000000 249.000000 1 222.000000 126.000000 1 223.000000 44.000000 1 224.000000 58.000000 1 225.000000 84.000000 1 226.000000 18.000000 1 227.000000 57.000000 1 228.000000 76.000000 1 229.000000 230.000000 1 230.100000 316.000000 1 231.100000 12335.000000 12 232.150000 2228.000000 2 233.100000 13623.000000 13 234.050000 2755.000000 3 235.100000 1143.000000 1 236.100000 10.000000 1 238.100000 22.000000 1 239.100000 134.000000 1 240.100000 6.000000 1 241.100000 74.000000 1 242.100000 10.000000 1 243.100000 34.000000 1 245.100000 306.000000 1 246.150000 1263.000000 1 247.100000 145593.000000 140 248.050000 30377.000000 29 249.100000 13322.000000 13 250.050000 1752.000000 2 251.100000 340.000000 1 252.100000 5.000000 1 253.100000 841.000000 1 254.100000 111.000000 1 255.100000 228.000000 1 256.100000 190.000000 1 257.100000 258.000000 1 258.100000 42.000000 1 259.100000 369.000000 1 260.100000 98.000000 1 261.100000 119.000000 1 262.100000 164.000000 1 263.100000 214.000000 1 264.100000 246.000000 1 265.100000 66.000000 1 266.100000 98.000000 1 267.100000 97.000000 1 268.100000 81.000000 1 269.100000 70.000000 1 270.100000 44.000000 1 271.100000 175.000000 1 272.100000 33.000000 1 273.100000 150.000000 1 274.150000 3524.000000 3 275.100000 372340.000000 358 276.100000 86914.000000 84 277.100000 37810.000000 36 278.050000 5876.000000 6 279.000000 1423.000000 1 280.000000 209.000000 1 281.000000 145.000000 1 282.000000 47.000000 1 283.000000 34.000000 1 284.000000 60.000000 1 287.000000 41.000000 1 289.000000 129.000000 1 290.100000 1842.000000 2 291.100000 686.000000 1 292.100000 380.000000 1 293.100000 63.000000 1 294.100000 378.000000 1 295.100000 126.000000 1 296.100000 47.000000 1 297.100000 90.000000 1 298.100000 55.000000 1 299.100000 71.000000 1 300.100000 87.000000 1 301.100000 38.000000 1 302.100000 27.000000 1 303.100000 89.000000 1 304.100000 73.000000 1 305.100000 30.000000 1 306.100000 30.000000 1 307.100000 604.000000 1 308.100000 54.000000 1 308.950000 1208.000000 1 310.000000 188.000000 1 311.000000 162.000000 1 312.000000 44.000000 1 313.000000 82.000000 1 315.000000 14.000000 1 316.000000 21.000000 1 317.000000 46.000000 1 318.000000 79.000000 1 319.000000 44.000000 1 320.000000 87.000000 1 321.000000 16.000000 1 322.000000 19.000000 1 323.000000 19.000000 1 325.000000 78.000000 1 327.000000 150.000000 1 328.000000 19.000000 1 329.000000 167.000000 1 331.000000 362.000000 1 332.000000 90.000000 1 333.000000 30.000000 1 334.000000 22.000000 1 335.000000 130.000000 1 336.000000 16.000000 1 337.000000 29.000000 1 338.000000 34.000000 1 339.000000 63.000000 1 341.000000 46.000000 1 343.000000 116.000000 1 345.000000 138.000000 1 346.000000 158.000000 1 347.000000 129.000000 1 348.000000 114.000000 1 349.000000 71.000000 1 351.000000 81.000000 1 352.000000 47.000000 1 353.000000 34.000000 1 355.000000 41.000000 1 356.000000 13.000000 1 357.000000 14.000000 1 358.000000 22.000000 1 359.000000 3.000000 1 361.000000 108.000000 1 362.000000 30.000000 1 363.150000 990.000000 1 364.200000 306.000000 1 365.200000 204.000000 1 367.200000 42.000000 1 369.200000 16.000000 1 370.200000 68.000000 1 373.200000 60.000000 1 374.200000 58.000000 1 375.200000 58.000000 1 379.200000 95.000000 1 380.200000 65.000000 1 381.200000 27.000000 1 382.200000 42.000000 1 383.200000 22.000000 1 385.200000 14.000000 1 387.200000 30.000000 1 388.200000 26.000000 1 389.200000 46.000000 1 390.200000 24.000000 1 391.200000 66.000000 1 392.200000 70.000000 1 393.200000 16.000000 1 395.200000 46.000000 1 396.200000 82.000000 1 397.200000 110.000000 1 398.200000 41.000000 1 399.200000 11.000000 1 400.200000 73.000000 1 402.200000 6.000000 1 404.200000 105.000000 1 405.200000 190.000000 1 406.200000 92.000000 1 407.200000 82.000000 1 408.200000 54.000000 1 409.200000 41.000000 1 410.200000 27.000000 1 413.200000 44.000000 1 414.200000 159.000000 1 416.200000 54.000000 1 417.200000 132.000000 1 418.200000 33.000000 1 419.200000 84.000000 1 420.200000 82.000000 1 421.200000 36.000000 1 422.200000 50.000000 1 423.200000 29.000000 1 424.200000 76.000000 1 425.200000 47.000000 1 426.200000 36.000000 1 428.200000 55.000000 1 429.200000 42.000000 1 432.200000 2.000000 1 433.200000 34.000000 1 434.200000 98.000000 1 435.200000 87.000000 1 436.200000 46.000000 1 437.200000 234.000000 1 438.200000 111.000000 1 439.200000 57.000000 1 440.200000 44.000000 1 441.200000 34.000000 1 442.200000 24.000000 1 443.200000 27.000000 1 444.200000 78.000000 1 446.200000 71.000000 1 447.200000 6.000000 1 449.200000 16.000000 1 450.200000 31.000000 1 451.200000 27.000000 1 452.200000 102.000000 1 453.200000 79.000000 1 454.200000 52.000000 1 455.200000 38.000000 1 456.200000 54.000000 1 457.200000 19.000000 1 459.200000 73.000000 1 460.200000 66.000000 1 461.200000 21.000000 1 462.200000 102.000000 1 463.200000 145.000000 1 464.200000 102.000000 1 465.200000 42.000000 1 466.200000 19.000000 1 467.200000 33.000000 1 468.200000 97.000000 1 469.200000 31.000000 1 470.200000 8.000000 1 472.200000 11.000000 1 474.200000 124.000000 1 475.200000 10.000000 1 476.200000 68.000000 1 477.200000 31.000000 1 478.200000 89.000000 1 479.200000 116.000000 1 480.200000 108.000000 1 482.200000 19.000000 1 483.200000 31.000000 1 484.200000 42.000000 1 485.200000 10.000000 1 486.200000 27.000000 1 487.200000 22.000000 1 488.200000 62.000000 1 489.200000 14.000000 1 490.200000 33.000000 1 491.200000 2.000000 1 492.200000 47.000000 1 494.200000 6.000000 1 495.200000 27.000000 1 496.200000 8.000000 1 //