MassBank Record: GLS00167



 D-Threitol; EI-B; MS; 4 TMS; RT: 588.70 s 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: GLS00167
RECORD_TITLE: D-Threitol; EI-B; MS; 4 TMS; RT: 588.70 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$NAME: D-Threitol CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H10O4 CH$EXACT_MASS: 122.05791 CH$SMILES: OCC(O)C(O)CO CH$IUPAC: InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1 CH$LINK: CAS 2418-52-2 CH$LINK: CHEBI 48300
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$CHROMATOGRAPHY: RETENTION_INDEX 1516 AC$CHROMATOGRAPHY: RETENTION_TIME 588.70 AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-0gba-0960000000-d9fd44a0ca03aa2b2c7d PK$NUM_PEAK: 342 PK$PEAK: m/z int. rel.int. 86.000000 466.000000 1 87.000000 4009.000000 12 88.000000 2614.000000 8 89.000000 15962.000000 46 90.000000 1604.000000 5 91.000000 865.000000 3 92.000000 105.000000 1 93.000000 30.000000 1 94.000000 132.000000 1 95.000000 294.000000 1 96.000000 98.000000 1 97.000000 212.000000 1 98.000000 188.000000 1 98.950000 2033.000000 6 100.000000 252.000000 1 101.000000 23681.000000 68 102.050000 3813.000000 11 103.000000 220874.000000 639 104.000000 22001.000000 64 105.000000 9470.000000 27 106.000000 548.000000 2 107.000000 134.000000 1 108.000000 110.000000 1 109.000000 86.000000 1 111.000000 660.000000 2 112.000000 226.000000 1 113.000000 2828.000000 8 114.000000 524.000000 2 115.000000 13858.000000 40 116.000000 54738.000000 158 117.000000 130761.000000 378 118.000000 14958.000000 43 119.000000 8041.000000 23 120.000000 806.000000 2 121.000000 322.000000 1 122.000000 26.000000 1 123.000000 71.000000 1 124.000000 66.000000 1 125.000000 230.000000 1 126.000000 50.000000 1 127.000000 942.000000 3 128.000000 191.000000 1 129.000000 38788.000000 112 130.050000 5772.000000 17 131.000000 19326.000000 56 132.050000 3187.000000 9 133.000000 48055.000000 139 134.000000 7138.000000 21 134.950000 4257.000000 12 136.000000 361.000000 1 137.000000 74.000000 1 138.000000 63.000000 1 139.000000 36.000000 1 140.000000 188.000000 1 141.000000 3308.000000 10 142.050000 936.000000 3 143.000000 7038.000000 20 144.100000 1055.000000 3 145.050000 2532.000000 7 146.050000 1231.000000 4 147.000000 307476.000000 889 148.000000 48655.000000 141 149.000000 28804.000000 83 150.050000 3083.000000 9 151.050000 1343.000000 4 152.000000 217.000000 1 153.000000 55.000000 1 154.000000 127.000000 1 155.000000 223.000000 1 156.000000 143.000000 1 157.000000 614.000000 2 158.000000 207.000000 1 159.050000 1660.000000 5 160.100000 364.000000 1 161.000000 1698.000000 5 162.000000 426.000000 1 163.000000 3836.000000 11 164.000000 838.000000 2 165.000000 458.000000 1 166.000000 58.000000 1 167.000000 62.000000 1 168.000000 71.000000 1 169.000000 89.000000 1 171.000000 169.000000 1 173.000000 790.000000 2 173.900000 361.000000 1 174.950000 4197.000000 12 175.900000 910.000000 3 176.900000 1898.000000 5 177.900000 454.000000 1 178.900000 292.000000 1 181.900000 21.000000 1 182.900000 100.000000 1 183.900000 44.000000 1 184.900000 209.000000 1 185.900000 42.000000 1 186.900000 233.000000 1 187.900000 174.000000 1 188.900000 73887.000000 214 189.950000 13488.000000 39 190.950000 68110.000000 197 191.900000 11546.000000 33 192.900000 5266.000000 15 193.900000 686.000000 2 194.900000 94.000000 1 195.900000 36.000000 1 196.900000 33.000000 1 198.900000 44.000000 1 199.900000 42.000000 1 200.900000 554.000000 2 201.900000 18.000000 1 202.950000 9177.000000 27 203.900000 85514.000000 247 204.900000 149260.000000 432 205.950000 32244.000000 93 206.900000 15286.000000 44 207.900000 2236.000000 6 208.900000 756.000000 2 209.900000 180.000000 1 210.900000 39.000000 1 212.900000 151.000000 1 213.900000 44.000000 1 214.900000 10284.000000 30 215.950000 3135.000000 9 216.950000 345556.000000 999 217.900000 69375.000000 201 218.900000 31182.000000 90 219.900000 4242.000000 12 220.900000 10434.000000 30 221.950000 2160.000000 6 222.950000 1371.000000 4 223.900000 153.000000 1 224.900000 100.000000 1 225.900000 41.000000 1 226.900000 73.000000 1 228.900000 447.000000 1 229.950000 2421.000000 7 230.900000 10402.000000 30 231.900000 2495.000000 7 233.000000 1226.000000 4 234.000000 234.000000 1 235.000000 57.000000 1 237.000000 391.000000 1 238.000000 5.000000 1 239.000000 122.000000 1 240.000000 79.000000 1 241.000000 98.000000 1 243.000000 24.000000 1 244.000000 49.000000 1 245.000000 98.000000 1 246.000000 49.000000 1 247.000000 19.000000 1 248.000000 620.000000 2 249.000000 204.000000 1 250.000000 126.000000 1 251.000000 81.000000 1 252.000000 74.000000 1 253.000000 66.000000 1 254.000000 105.000000 1 258.000000 92.000000 1 259.000000 29.000000 1 260.000000 57.000000 1 261.000000 86.000000 1 263.000000 134.000000 1 264.000000 79.000000 1 265.000000 154.000000 1 268.000000 57.000000 1 269.000000 124.000000 1 270.000000 2.000000 1 271.000000 21.000000 1 272.000000 63.000000 1 273.000000 31.000000 1 274.000000 16.000000 1 275.000000 39.000000 1 275.900000 100.000000 1 276.950000 16417.000000 47 277.900000 5292.000000 15 278.900000 2727.000000 8 279.900000 391.000000 1 280.900000 226.000000 1 281.900000 167.000000 1 282.900000 58.000000 1 284.900000 18.000000 1 286.900000 65.000000 1 288.900000 97.000000 1 289.900000 142.000000 1 290.900000 1526.000000 4 291.900000 574.000000 2 292.950000 25890.000000 75 293.900000 7382.000000 21 294.900000 2950.000000 9 295.900000 794.000000 2 296.900000 170.000000 1 297.900000 62.000000 1 298.900000 90.000000 1 299.900000 22.000000 1 302.900000 30.000000 1 304.900000 6871.000000 20 305.950000 3298.000000 10 306.950000 58337.000000 169 307.900000 16086.000000 47 308.900000 8212.000000 24 309.900000 1574.000000 5 310.900000 209.000000 1 311.900000 90.000000 1 312.900000 50.000000 1 313.900000 8.000000 1 314.900000 58.000000 1 315.900000 33.000000 1 316.900000 26.000000 1 317.900000 86.000000 1 318.900000 310.000000 1 319.950000 11189.000000 32 320.950000 3879.000000 11 321.950000 1734.000000 5 323.000000 396.000000 1 324.000000 74.000000 1 326.000000 65.000000 1 327.000000 134.000000 1 328.000000 29.000000 1 331.000000 92.000000 1 332.000000 78.000000 1 333.000000 31.000000 1 334.000000 29.000000 1 335.000000 111.000000 1 337.000000 6.000000 1 338.000000 6.000000 1 339.000000 84.000000 1 340.000000 79.000000 1 341.000000 30.000000 1 342.000000 33.000000 1 343.000000 26.000000 1 345.000000 49.000000 1 347.000000 31.000000 1 348.000000 2.000000 1 354.000000 16.000000 1 357.000000 2.000000 1 358.000000 10.000000 1 359.000000 124.000000 1 360.000000 21.000000 1 361.000000 13.000000 1 362.000000 74.000000 1 363.000000 22.000000 1 364.000000 70.000000 1 365.000000 66.000000 1 367.000000 10.000000 1 368.000000 39.000000 1 369.000000 82.000000 1 370.000000 33.000000 1 372.000000 34.000000 1 373.000000 100.000000 1 374.000000 36.000000 1 375.000000 100.000000 1 376.000000 10.000000 1 377.000000 86.000000 1 378.000000 10.000000 1 379.000000 55.000000 1 381.000000 60.000000 1 382.000000 36.000000 1 383.000000 81.000000 1 384.000000 150.000000 1 385.000000 63.000000 1 388.000000 29.000000 1 391.000000 159.000000 1 392.000000 78.000000 1 393.000000 89.000000 1 393.900000 39.000000 1 394.900000 1604.000000 5 395.900000 646.000000 2 396.900000 404.000000 1 397.900000 138.000000 1 399.900000 41.000000 1 400.900000 102.000000 1 401.900000 129.000000 1 403.900000 39.000000 1 404.900000 49.000000 1 405.900000 140.000000 1 407.900000 86.000000 1 408.900000 55.000000 1 410.900000 84.000000 1 411.900000 3.000000 1 412.900000 30.000000 1 413.900000 27.000000 1 417.900000 36.000000 1 418.900000 33.000000 1 419.900000 97.000000 1 420.900000 18.000000 1 421.900000 31.000000 1 422.900000 66.000000 1 423.900000 81.000000 1 424.900000 19.000000 1 426.900000 76.000000 1 427.900000 30.000000 1 428.900000 150.000000 1 430.900000 103.000000 1 431.900000 44.000000 1 433.900000 44.000000 1 434.900000 24.000000 1 435.900000 41.000000 1 436.900000 68.000000 1 437.900000 82.000000 1 438.900000 3.000000 1 439.900000 47.000000 1 440.900000 81.000000 1 441.900000 2.000000 1 443.900000 55.000000 1 444.900000 42.000000 1 446.900000 14.000000 1 448.900000 27.000000 1 449.900000 36.000000 1 451.900000 10.000000 1 455.900000 44.000000 1 456.900000 39.000000 1 459.900000 31.000000 1 461.900000 76.000000 1 462.900000 79.000000 1 463.900000 30.000000 1 464.900000 44.000000 1 466.900000 46.000000 1 467.900000 60.000000 1 468.900000 46.000000 1 469.900000 14.000000 1 470.900000 8.000000 1 471.900000 114.000000 1 473.900000 24.000000 1 474.900000 30.000000 1 476.900000 6.000000 1 477.900000 2.000000 1 478.900000 2.000000 1 480.900000 79.000000 1 481.900000 70.000000 1 482.900000 8.000000 1 484.900000 3.000000 1 485.900000 26.000000 1 487.900000 33.000000 1 488.900000 6.000000 1 489.900000 60.000000 1 490.900000 8.000000 1 491.900000 65.000000 1 492.900000 65.000000 1 493.900000 38.000000 1 495.900000 47.000000 1 //