MassBank Record: GLS00047



 trans-4-Hydroxy-L-proline; EI-B; MS; 3 TMS; RT: 601.47 s 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: GLS00047
RECORD_TITLE: trans-4-Hydroxy-L-proline; EI-B; MS; 3 TMS; RT: 601.47 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$NAME: trans-4-Hydroxy-L-proline CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C5H9NO3 CH$EXACT_MASS: 131.05824 CH$SMILES: O[C@@H](C1)C[C@H](N1)C(O)=O CH$IUPAC: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 CH$LINK: CAS 51-35-4 CH$LINK: CHEBI 18095 CH$LINK: KEGG C01157 CH$LINK: PUBCHEM 4385
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$CHROMATOGRAPHY: RETENTION_INDEX 1540 AC$CHROMATOGRAPHY: RETENTION_TIME 601.47 AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-001i-0590000000-75e03328fb2d44469057 PK$NUM_PEAK: 371 PK$PEAK: m/z int. rel.int. 86.050000 11219.000000 5 87.050000 5660.000000 3 88.050000 1860.000000 1 89.050000 4434.000000 2 90.100000 583.000000 1 91.100000 663.000000 1 92.100000 177.000000 1 93.100000 327.000000 1 94.050000 1592.000000 1 95.050000 1481.000000 1 96.050000 3694.000000 2 97.050000 3332.000000 1 98.050000 6408.000000 3 99.050000 8297.000000 4 100.050000 39728.000000 18 101.050000 13709.000000 6 102.050000 6895.000000 3 103.050000 9525.000000 4 104.000000 1324.000000 1 105.050000 2923.000000 1 106.000000 465.000000 1 106.600000 230.000000 1 107.550000 1394.000000 1 108.600000 225.000000 1 110.100000 1527.000000 1 111.100000 4990.000000 2 112.050000 6149.000000 3 113.050000 12942.000000 6 114.100000 6543.000000 3 115.050000 10195.000000 5 116.050000 7013.000000 3 117.050000 10991.000000 5 118.050000 2070.000000 1 119.050000 5657.000000 3 120.000000 1050.000000 1 121.000000 548.000000 1 122.000000 278.000000 1 123.100000 182.000000 1 124.050000 12243.000000 5 125.100000 1625.000000 1 126.100000 4746.000000 2 127.050000 1646.000000 1 128.100000 4193.000000 2 129.050000 14059.000000 6 130.050000 6347.000000 3 131.050000 28780.000000 13 132.100000 6852.000000 3 133.050000 47575.000000 21 134.050000 6693.000000 3 135.050000 3998.000000 2 136.000000 690.000000 1 137.000000 262.000000 1 138.100000 3511.000000 2 139.150000 8350.000000 4 140.100000 940628.000000 417 141.150000 124249.000000 55 142.100000 68410.000000 30 143.100000 9380.000000 4 144.100000 2463.000000 1 145.150000 1522.000000 1 146.150000 2184.000000 1 147.100000 180134.000000 80 148.100000 28588.000000 13 149.100000 20702.000000 9 150.100000 1999.000000 1 151.100000 943.000000 1 152.100000 1482.000000 1 153.100000 298.000000 1 154.100000 1260.000000 1 155.150000 857.000000 1 156.100000 8524.000000 4 157.100000 3182.000000 1 158.100000 25794.000000 11 159.100000 4946.000000 2 160.100000 2068.000000 1 161.100000 1236.000000 1 162.100000 569.000000 1 163.100000 562.000000 1 164.100000 146.000000 1 165.100000 246.000000 1 166.100000 1446.000000 1 167.100000 308.000000 1 168.100000 2066.000000 1 169.150000 1150.000000 1 170.050000 13063.000000 6 171.050000 2013.000000 1 172.100000 9121.000000 4 173.100000 2564.000000 1 174.100000 2514.000000 1 175.050000 10497.000000 5 176.000000 1767.000000 1 177.050000 1753.000000 1 178.000000 255.000000 1 179.000000 249.000000 1 180.000000 209.000000 1 181.000000 129.000000 1 182.000000 1289.000000 1 183.000000 318.000000 1 184.000000 828.000000 1 185.000000 278.000000 1 186.000000 657.000000 1 187.050000 5009.000000 2 188.050000 27097.000000 12 189.050000 6964.000000 3 190.000000 2838.000000 1 191.050000 4730.000000 2 192.100000 826.000000 1 193.100000 399.000000 1 194.100000 134.000000 1 195.100000 185.000000 1 196.100000 902.000000 1 197.000000 438.000000 1 198.000000 2103.000000 1 199.000000 375.000000 1 200.050000 1864.000000 1 201.000000 684.000000 1 202.050000 1282.000000 1 203.050000 4670.000000 2 204.050000 1635.000000 1 205.000000 934.000000 1 206.000000 273.000000 1 207.000000 841.000000 1 208.000000 217.000000 1 209.000000 185.000000 1 210.000000 222.000000 1 211.000000 89.000000 1 212.100000 1276.000000 1 213.150000 1042.000000 1 214.050000 40431.000000 18 215.050000 8573.000000 4 216.050000 8906.000000 4 217.100000 2646.000000 1 218.050000 4878.000000 2 219.000000 1670.000000 1 220.000000 454.000000 1 221.000000 2487.000000 1 222.000000 626.000000 1 223.000000 276.000000 1 224.000000 89.000000 1 225.000000 34.000000 1 226.000000 484.000000 1 227.100000 196.000000 1 228.050000 16229.000000 7 229.150000 26240.000000 12 230.100000 2253511.000000 999 231.100000 440785.000000 195 232.100000 191932.000000 85 233.100000 27356.000000 12 234.100000 4766.000000 2 235.100000 622.000000 1 236.100000 140.000000 1 239.100000 188.000000 1 240.050000 2131.000000 1 241.100000 561.000000 1 242.050000 3084.000000 1 243.100000 924.000000 1 244.100000 930.000000 1 245.100000 431.000000 1 246.100000 502.000000 1 247.100000 124.000000 1 248.100000 182.000000 1 249.100000 185.000000 1 250.100000 110.000000 1 251.100000 97.000000 1 252.100000 166.000000 1 253.100000 500.000000 1 254.100000 478.000000 1 255.100000 337.000000 1 256.100000 1164.000000 1 257.000000 358.000000 1 258.050000 2395.000000 1 259.050000 970.000000 1 260.100000 3348.000000 1 261.100000 598.000000 1 262.100000 505.000000 1 263.100000 103.000000 1 264.100000 230.000000 1 265.100000 322.000000 1 266.100000 49.000000 1 267.100000 86.000000 1 268.100000 108.000000 1 269.100000 71.000000 1 270.100000 65.000000 1 271.100000 18.000000 1 272.100000 92.000000 1 273.100000 337.000000 1 274.100000 308.000000 1 275.100000 94.000000 1 276.100000 169.000000 1 277.100000 194.000000 1 278.100000 63.000000 1 279.100000 116.000000 1 280.100000 29.000000 1 281.100000 60.000000 1 282.100000 6.000000 1 283.100000 78.000000 1 286.100000 33.000000 1 287.100000 95.000000 1 288.100000 84.000000 1 289.100000 140.000000 1 290.100000 8.000000 1 291.100000 218.000000 1 292.100000 105.000000 1 293.100000 68.000000 1 294.100000 161.000000 1 295.100000 132.000000 1 296.100000 29.000000 1 297.100000 46.000000 1 298.100000 58.000000 1 299.100000 74.000000 1 300.100000 38.000000 1 301.100000 102.000000 1 302.100000 455.000000 1 303.100000 431.000000 1 304.150000 69942.000000 31 305.150000 21739.000000 10 306.150000 10725.000000 5 307.100000 2217.000000 1 308.100000 511.000000 1 309.100000 359.000000 1 310.100000 95.000000 1 311.100000 86.000000 1 312.100000 71.000000 1 314.100000 78.000000 1 315.100000 68.000000 1 316.100000 105.000000 1 317.100000 148.000000 1 318.200000 1278.000000 1 319.200000 356.000000 1 320.200000 246.000000 1 321.200000 79.000000 1 323.200000 42.000000 1 324.200000 39.000000 1 325.200000 16.000000 1 327.200000 86.000000 1 328.200000 110.000000 1 329.200000 79.000000 1 330.200000 110.000000 1 331.100000 620.000000 1 332.150000 54194.000000 24 333.100000 16578.000000 7 334.150000 8185.000000 4 335.150000 1606.000000 1 336.200000 492.000000 1 337.200000 92.000000 1 338.200000 46.000000 1 339.200000 27.000000 1 340.200000 29.000000 1 343.200000 158.000000 1 344.200000 74.000000 1 345.200000 209.000000 1 346.150000 1082.000000 1 347.100000 1577.000000 1 348.100000 929.000000 1 349.100000 260.000000 1 350.100000 172.000000 1 352.100000 92.000000 1 353.100000 16.000000 1 354.100000 100.000000 1 355.100000 21.000000 1 357.100000 11.000000 1 358.100000 111.000000 1 359.100000 38.000000 1 360.100000 154.000000 1 362.100000 29.000000 1 363.100000 31.000000 1 364.100000 46.000000 1 365.100000 49.000000 1 366.100000 36.000000 1 367.100000 89.000000 1 368.100000 8.000000 1 369.100000 8.000000 1 370.100000 73.000000 1 371.100000 132.000000 1 372.100000 11.000000 1 373.100000 33.000000 1 374.100000 84.000000 1 376.100000 30.000000 1 378.100000 145.000000 1 379.100000 81.000000 1 380.100000 57.000000 1 381.100000 3.000000 1 384.100000 38.000000 1 386.100000 22.000000 1 387.100000 6.000000 1 390.100000 16.000000 1 391.100000 24.000000 1 392.100000 70.000000 1 394.100000 62.000000 1 395.100000 39.000000 1 397.100000 89.000000 1 401.100000 34.000000 1 403.100000 49.000000 1 404.100000 122.000000 1 405.100000 27.000000 1 406.100000 71.000000 1 407.100000 82.000000 1 409.100000 16.000000 1 410.100000 98.000000 1 411.100000 13.000000 1 412.100000 140.000000 1 413.100000 60.000000 1 415.100000 52.000000 1 416.100000 46.000000 1 417.100000 46.000000 1 418.100000 110.000000 1 419.100000 106.000000 1 421.100000 27.000000 1 422.100000 89.000000 1 423.100000 30.000000 1 424.100000 114.000000 1 426.100000 71.000000 1 427.100000 68.000000 1 428.100000 66.000000 1 429.100000 24.000000 1 430.100000 30.000000 1 431.100000 14.000000 1 432.100000 68.000000 1 433.100000 42.000000 1 434.100000 27.000000 1 435.100000 13.000000 1 436.100000 66.000000 1 437.100000 102.000000 1 438.100000 57.000000 1 439.100000 3.000000 1 441.100000 19.000000 1 442.100000 81.000000 1 444.100000 44.000000 1 446.100000 102.000000 1 447.100000 66.000000 1 448.100000 66.000000 1 449.100000 57.000000 1 450.100000 106.000000 1 451.100000 39.000000 1 452.100000 39.000000 1 453.100000 44.000000 1 454.100000 42.000000 1 456.100000 22.000000 1 457.100000 31.000000 1 458.100000 46.000000 1 459.100000 62.000000 1 460.100000 36.000000 1 461.100000 47.000000 1 462.100000 54.000000 1 463.100000 102.000000 1 464.100000 89.000000 1 465.100000 81.000000 1 466.100000 47.000000 1 467.100000 68.000000 1 468.100000 33.000000 1 469.100000 18.000000 1 470.100000 26.000000 1 471.100000 46.000000 1 472.100000 54.000000 1 477.100000 41.000000 1 478.100000 44.000000 1 480.100000 36.000000 1 481.100000 54.000000 1 482.100000 98.000000 1 485.100000 13.000000 1 486.100000 63.000000 1 487.100000 55.000000 1 488.100000 30.000000 1 489.100000 114.000000 1 490.100000 73.000000 1 491.100000 6.000000 1 492.100000 73.000000 1 495.100000 26.000000 1 496.100000 47.000000 1 497.100000 129.000000 1 498.100000 36.000000 1 //