MassBank Record: GLS00071



 L-(-)-Mandelic acid; EI-B; MS; n TMS; RT: 573.61 s 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: GLS00071
RECORD_TITLE: L-(-)-Mandelic acid; EI-B; MS; n TMS; RT: 573.61 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$NAME: L-(-)-Mandelic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C8H8O3 CH$EXACT_MASS: 152.04734 CH$SMILES: OC(=O)[C@H](O)c(c1)cccc1 CH$IUPAC: InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1 CH$LINK: CAS 611-71-2 CH$LINK: CHEBI 17656 CH$LINK: KEGG C01983 CH$LINK: PUBCHEM 5080
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$CHROMATOGRAPHY: RETENTION_INDEX 1488 AC$CHROMATOGRAPHY: RETENTION_TIME 573.61 AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-004i-0900000000-da7c8450b1708d6b5b44 PK$NUM_PEAK: 363 PK$PEAK: m/z int. rel.int. 86.000000 482.000000 1 87.000000 2945.000000 2 88.050000 904.000000 1 89.050000 25849.000000 17 90.050000 40280.000000 26 91.050000 25463.000000 16 92.050000 1983.000000 1 93.000000 1620.000000 1 94.000000 310.000000 1 95.000000 812.000000 1 96.000000 700.000000 1 96.950000 1141.000000 1 98.000000 404.000000 1 99.000000 631.000000 1 100.000000 370.000000 1 101.100000 1146.000000 1 102.050000 2162.000000 1 103.050000 10364.000000 7 104.100000 20604.000000 13 105.050000 36239.000000 23 106.050000 4441.000000 3 107.050000 3929.000000 3 108.000000 338.000000 1 109.000000 919.000000 1 110.000000 250.000000 1 111.100000 2574.000000 2 112.050000 1045.000000 1 113.100000 1092.000000 1 114.000000 226.000000 1 115.000000 5252.000000 3 116.050000 1021.000000 1 117.050000 13051.000000 8 118.050000 15886.000000 10 119.100000 27002.000000 17 120.050000 4594.000000 3 121.050000 5368.000000 3 122.000000 871.000000 1 123.100000 1111.000000 1 124.100000 234.000000 1 125.600000 2975.000000 2 126.600000 650.000000 1 127.600000 132.000000 1 128.600000 300.000000 1 129.600000 274.000000 1 131.050000 23113.000000 15 132.100000 4370.000000 3 133.100000 49329.000000 32 134.050000 6885.000000 4 135.100000 12716.000000 8 136.100000 1508.000000 1 137.100000 2305.000000 1 138.100000 188.000000 1 139.100000 194.000000 1 141.100000 87.000000 1 142.100000 46.000000 1 143.100000 690.000000 1 144.100000 295.000000 1 145.100000 5601.000000 4 146.150000 3038.000000 2 147.150000 372737.000000 240 148.100000 65455.000000 42 149.100000 70548.000000 45 150.100000 9226.000000 6 151.100000 2562.000000 2 152.100000 257.000000 1 153.100000 79.000000 1 154.100000 18.000000 1 156.100000 110.000000 1 157.100000 129.000000 1 158.100000 30.000000 1 159.100000 1327.000000 1 160.100000 338.000000 1 161.100000 3495.000000 2 162.150000 1056.000000 1 163.100000 39233.000000 25 164.100000 11210.000000 7 165.100000 5278.000000 3 166.100000 1001.000000 1 167.100000 270.000000 1 168.100000 81.000000 1 170.100000 81.000000 1 171.100000 18.000000 1 172.100000 97.000000 1 173.100000 103.000000 1 174.100000 388.000000 1 175.100000 638.000000 1 176.100000 250.000000 1 177.100000 7420.000000 5 178.150000 10967.000000 7 179.100000 1549854.000000 999 180.100000 233380.000000 150 181.100000 67516.000000 44 182.100000 6279.000000 4 183.100000 478.000000 1 185.100000 58.000000 1 186.100000 127.000000 1 187.100000 39.000000 1 188.100000 82.000000 1 189.100000 228.000000 1 190.100000 1047.000000 1 191.100000 852.000000 1 192.100000 886.000000 1 193.050000 2496.000000 2 194.000000 481.000000 1 194.950000 1337.000000 1 196.000000 273.000000 1 197.000000 126.000000 1 198.000000 54.000000 1 199.000000 86.000000 1 200.000000 102.000000 1 202.000000 92.000000 1 203.000000 55.000000 1 204.000000 161.000000 1 205.000000 436.000000 1 206.000000 174.000000 1 207.000000 2193.000000 1 208.000000 430.000000 1 209.050000 2884.000000 2 210.000000 607.000000 1 211.000000 327.000000 1 212.000000 79.000000 1 213.000000 38.000000 1 216.000000 50.000000 1 217.000000 177.000000 1 218.000000 76.000000 1 219.000000 865.000000 1 220.000000 422.000000 1 221.000000 399.000000 1 222.000000 129.000000 1 223.000000 553.000000 1 224.000000 121.000000 1 225.000000 370.000000 1 226.000000 230.000000 1 227.000000 50.000000 1 228.000000 39.000000 1 229.000000 98.000000 1 230.000000 108.000000 1 231.000000 103.000000 1 232.000000 95.000000 1 233.000000 30.000000 1 234.000000 52.000000 1 235.000000 358.000000 1 236.100000 412.000000 1 237.100000 4316.000000 3 238.100000 788.000000 1 239.100000 247.000000 1 240.100000 132.000000 1 241.100000 132.000000 1 242.100000 100.000000 1 243.100000 34.000000 1 244.100000 13.000000 1 245.100000 13.000000 1 246.100000 95.000000 1 247.100000 50.000000 1 248.100000 78.000000 1 249.100000 55.000000 1 250.100000 31.000000 1 251.100000 630.000000 1 252.150000 4638.000000 3 253.100000 142550.000000 92 254.100000 35679.000000 23 255.100000 13918.000000 9 256.050000 2287.000000 1 257.100000 454.000000 1 258.100000 126.000000 1 259.100000 26.000000 1 260.100000 127.000000 1 261.100000 10.000000 1 262.100000 65.000000 1 263.100000 34.000000 1 264.100000 50.000000 1 265.100000 13.000000 1 266.100000 38.000000 1 267.100000 175.000000 1 268.100000 82.000000 1 269.100000 29.000000 1 271.100000 124.000000 1 272.100000 98.000000 1 273.100000 54.000000 1 275.100000 36.000000 1 276.100000 42.000000 1 277.100000 3.000000 1 278.100000 55.000000 1 279.100000 33.000000 1 280.100000 94.000000 1 281.100000 16993.000000 11 282.050000 3953.000000 3 283.050000 1621.000000 1 284.100000 233.000000 1 285.100000 65.000000 1 287.100000 74.000000 1 288.100000 27.000000 1 290.100000 42.000000 1 292.100000 6.000000 1 293.100000 110.000000 1 294.100000 14.000000 1 295.100000 118.000000 1 296.100000 862.000000 1 297.100000 281.000000 1 298.100000 34.000000 1 299.100000 41.000000 1 300.100000 24.000000 1 301.100000 54.000000 1 302.100000 94.000000 1 303.100000 31.000000 1 304.100000 73.000000 1 306.100000 79.000000 1 307.100000 3.000000 1 308.100000 6.000000 1 309.100000 60.000000 1 310.100000 8.000000 1 311.100000 76.000000 1 313.100000 41.000000 1 314.100000 31.000000 1 315.100000 55.000000 1 316.100000 95.000000 1 318.100000 14.000000 1 319.100000 6.000000 1 321.100000 24.000000 1 323.100000 65.000000 1 324.100000 47.000000 1 325.100000 90.000000 1 326.100000 65.000000 1 327.100000 110.000000 1 328.100000 97.000000 1 329.100000 63.000000 1 330.100000 121.000000 1 331.100000 118.000000 1 332.100000 164.000000 1 335.100000 57.000000 1 336.100000 130.000000 1 337.100000 106.000000 1 338.100000 41.000000 1 339.100000 74.000000 1 340.100000 47.000000 1 341.100000 81.000000 1 343.100000 29.000000 1 345.100000 46.000000 1 346.100000 129.000000 1 347.100000 41.000000 1 348.100000 81.000000 1 349.100000 150.000000 1 350.100000 82.000000 1 351.100000 55.000000 1 353.100000 130.000000 1 354.100000 58.000000 1 355.100000 98.000000 1 356.100000 124.000000 1 357.100000 33.000000 1 358.100000 44.000000 1 359.100000 68.000000 1 360.100000 33.000000 1 361.100000 81.000000 1 362.100000 78.000000 1 363.100000 87.000000 1 364.100000 42.000000 1 365.100000 74.000000 1 366.100000 39.000000 1 368.100000 102.000000 1 369.100000 457.000000 1 370.100000 182.000000 1 371.100000 66.000000 1 372.100000 44.000000 1 373.100000 19.000000 1 374.100000 34.000000 1 375.100000 22.000000 1 376.100000 49.000000 1 377.100000 26.000000 1 378.100000 30.000000 1 381.100000 39.000000 1 384.100000 92.000000 1 385.100000 58.000000 1 386.100000 57.000000 1 387.100000 52.000000 1 388.100000 33.000000 1 389.100000 98.000000 1 390.100000 130.000000 1 391.100000 57.000000 1 392.100000 24.000000 1 393.100000 34.000000 1 394.100000 100.000000 1 395.100000 8.000000 1 396.100000 74.000000 1 397.100000 57.000000 1 398.100000 41.000000 1 399.100000 102.000000 1 400.100000 44.000000 1 402.100000 16.000000 1 403.100000 36.000000 1 404.100000 79.000000 1 405.100000 186.000000 1 409.100000 60.000000 1 410.100000 52.000000 1 411.100000 86.000000 1 412.100000 3.000000 1 413.100000 105.000000 1 414.100000 29.000000 1 415.100000 70.000000 1 416.100000 11.000000 1 417.100000 54.000000 1 419.100000 111.000000 1 420.100000 34.000000 1 421.100000 50.000000 1 423.100000 81.000000 1 424.100000 129.000000 1 425.100000 57.000000 1 426.100000 124.000000 1 427.100000 60.000000 1 428.100000 70.000000 1 429.100000 127.000000 1 430.100000 54.000000 1 431.100000 82.000000 1 432.100000 11.000000 1 433.100000 105.000000 1 434.100000 16.000000 1 435.100000 18.000000 1 437.100000 55.000000 1 439.100000 6.000000 1 440.100000 29.000000 1 441.100000 81.000000 1 442.100000 5.000000 1 445.100000 13.000000 1 446.100000 68.000000 1 447.100000 82.000000 1 448.100000 26.000000 1 449.100000 71.000000 1 450.100000 167.000000 1 451.100000 97.000000 1 452.100000 76.000000 1 453.100000 26.000000 1 454.100000 18.000000 1 455.100000 29.000000 1 456.100000 16.000000 1 459.100000 71.000000 1 461.100000 26.000000 1 462.100000 47.000000 1 463.100000 42.000000 1 464.100000 49.000000 1 466.100000 24.000000 1 469.100000 89.000000 1 470.100000 82.000000 1 471.100000 31.000000 1 472.100000 65.000000 1 473.100000 65.000000 1 475.100000 22.000000 1 477.100000 27.000000 1 478.100000 84.000000 1 479.100000 33.000000 1 480.100000 49.000000 1 481.100000 14.000000 1 482.100000 42.000000 1 483.100000 78.000000 1 484.100000 49.000000 1 485.100000 98.000000 1 487.100000 8.000000 1 488.100000 94.000000 1 489.100000 41.000000 1 490.100000 71.000000 1 494.100000 24.000000 1 495.100000 6.000000 1 496.100000 22.000000 1 498.100000 76.000000 1 499.100000 97.000000 1 //