MassBank Record: GLS00123



 Spermidine; EI-B; MS; n TMS; RT: 928.92 s 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: GLS00123
RECORD_TITLE: Spermidine; EI-B; MS; n TMS; RT: 928.92 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$NAME: Spermidine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C7H19N3 CH$EXACT_MASS: 145.15790 CH$SMILES: NCCCCNCCCN CH$IUPAC: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 CH$LINK: CAS 124-20-9 CH$LINK: CHEBI 16610 CH$LINK: KEGG C00315 CH$LINK: PUBCHEM 3609
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$CHROMATOGRAPHY: RETENTION_INDEX 2288 AC$CHROMATOGRAPHY: RETENTION_TIME 928.92 AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS MS$DATA_PROCESSING: WHOLE GCMSsolution
PK$SPLASH: splash10-05tf-0910000000-280a5c2a493fedd0e524 PK$NUM_PEAK: 391 PK$PEAK: m/z int. rel.int. 86.050000 201314.000000 206 87.050000 23314.000000 24 88.100000 15321.000000 16 89.100000 1767.000000 2 90.100000 574.000000 1 91.100000 345.000000 1 92.100000 164.000000 1 93.100000 366.000000 1 94.100000 586.000000 1 95.100000 756.000000 1 96.100000 26084.000000 27 97.100000 3686.000000 4 98.100000 14442.000000 15 99.100000 27342.000000 28 100.100000 136033.000000 139 101.100000 25471.000000 26 102.100000 53374.000000 55 103.100000 7449.000000 8 104.100000 2468.000000 3 105.100000 202.000000 1 106.100000 130.000000 1 107.100000 231.000000 1 108.100000 388.000000 1 109.100000 418.000000 1 110.100000 10926.000000 11 111.150000 11454.000000 12 112.100000 20380.000000 21 113.150000 6819.000000 7 114.100000 36567.000000 37 115.150000 96645.000000 99 116.150000 548368.000000 562 117.150000 71070.000000 73 118.150000 22533.000000 23 119.150000 2050.000000 2 120.100000 401.000000 1 121.100000 441.000000 1 122.100000 198.000000 1 123.100000 31.000000 1 124.100000 1582.000000 2 125.150000 771.000000 1 126.150000 29637.000000 30 127.150000 6807.000000 7 128.150000 70872.000000 73 129.150000 59907.000000 61 130.150000 63770.000000 65 131.150000 20973.000000 21 132.100000 12182.000000 12 133.150000 2597.000000 3 134.100000 857.000000 1 135.100000 249.000000 1 136.100000 100.000000 1 137.100000 108.000000 1 138.100000 574.000000 1 139.200000 647.000000 1 140.150000 20457.000000 21 141.250000 6814.000000 7 142.200000 135148.000000 138 143.250000 24847.000000 25 144.200000 974983.000000 999 145.200000 125409.000000 128 146.200000 89692.000000 92 147.150000 12728.000000 13 148.150000 4574.000000 5 149.100000 570.000000 1 150.100000 345.000000 1 151.100000 671.000000 1 152.150000 816.000000 1 153.200000 450.000000 1 154.200000 49239.000000 50 155.250000 12604.000000 13 156.200000 348209.000000 357 157.200000 170063.000000 174 158.200000 43474.000000 45 159.250000 10682.000000 11 160.200000 262948.000000 269 161.200000 50366.000000 52 162.150000 25931.000000 27 163.150000 3553.000000 4 164.250000 1163.000000 1 165.300000 334.000000 1 166.300000 410.000000 1 167.200000 407.000000 1 168.150000 6821.000000 7 169.250000 2304.000000 2 170.200000 157153.000000 161 171.250000 28110.000000 29 172.150000 253101.000000 259 173.200000 47058.000000 48 174.150000 547766.000000 561 175.150000 97374.000000 100 176.150000 43350.000000 44 177.150000 5259.000000 5 178.150000 1158.000000 1 179.200000 127.000000 1 180.200000 252.000000 1 181.200000 223.000000 1 182.200000 2857.000000 3 183.200000 22940.000000 24 184.200000 8647.000000 9 185.150000 4951.000000 5 186.150000 54317.000000 56 187.150000 17056.000000 17 188.150000 21186.000000 22 189.150000 4438.000000 5 190.150000 1479.000000 2 191.100000 342.000000 1 192.100000 367.000000 1 193.100000 151.000000 1 194.100000 210.000000 1 195.100000 143.000000 1 196.100000 137.000000 1 197.100000 577.000000 1 198.150000 3967.000000 4 199.150000 3255.000000 3 200.150000 140127.000000 144 201.150000 199637.000000 205 202.100000 50242.000000 51 203.150000 18002.000000 18 204.100000 2983.000000 3 205.100000 548.000000 1 206.100000 218.000000 1 207.050000 1592.000000 2 207.700000 342.000000 1 208.750000 1140.000000 1 209.700000 420.000000 1 210.700000 218.000000 1 212.150000 2165.000000 2 213.250000 2447.000000 3 214.150000 54038.000000 55 215.150000 16601.000000 17 216.150000 14956.000000 15 217.200000 3463.000000 4 218.150000 1747.000000 2 219.100000 897.000000 1 220.100000 270.000000 1 221.100000 185.000000 1 222.100000 153.000000 1 223.100000 14.000000 1 225.100000 108.000000 1 226.150000 1000.000000 1 227.150000 1185.000000 1 228.150000 1847.000000 2 229.200000 11281.000000 12 230.200000 2862.000000 3 231.200000 2588.000000 3 232.200000 1004.000000 1 233.200000 622.000000 1 234.200000 244.000000 1 235.200000 159.000000 1 236.200000 22.000000 1 237.200000 62.000000 1 238.200000 60.000000 1 239.200000 158.000000 1 240.200000 310.000000 1 241.200000 1532.000000 2 242.200000 998.000000 1 243.200000 2983.000000 3 244.200000 2081.000000 2 245.200000 1422.000000 1 246.200000 511.000000 1 247.200000 156.000000 1 248.200000 54.000000 1 249.200000 100.000000 1 250.200000 118.000000 1 251.200000 60.000000 1 252.200000 114.000000 1 253.200000 324.000000 1 254.200000 94.000000 1 255.250000 3369.000000 3 256.250000 1120.000000 1 257.250000 18053.000000 18 258.200000 5119.000000 5 259.200000 3764.000000 4 260.200000 894.000000 1 261.200000 578.000000 1 262.200000 266.000000 1 263.200000 52.000000 1 264.200000 140.000000 1 265.200000 44.000000 1 266.200000 63.000000 1 267.200000 124.000000 1 268.200000 58.000000 1 269.200000 142.000000 1 270.200000 327.000000 1 271.250000 1823.000000 2 272.250000 6432.000000 7 273.250000 3260.000000 3 274.200000 826.000000 1 275.200000 346.000000 1 276.200000 94.000000 1 277.200000 54.000000 1 279.200000 73.000000 1 280.200000 52.000000 1 281.200000 468.000000 1 282.200000 150.000000 1 283.200000 231.000000 1 284.200000 134.000000 1 285.200000 154.000000 1 286.200000 76.000000 1 287.200000 694.000000 1 288.200000 47.000000 1 289.200000 161.000000 1 290.200000 273.000000 1 291.200000 300.000000 1 292.200000 198.000000 1 293.200000 138.000000 1 294.200000 55.000000 1 295.200000 68.000000 1 297.200000 108.000000 1 298.200000 54.000000 1 299.200000 148.000000 1 300.200000 214.000000 1 301.200000 1154.000000 1 302.300000 551.000000 1 303.300000 28894.000000 30 304.250000 9293.000000 10 305.250000 4256.000000 4 306.350000 989.000000 1 307.300000 383.000000 1 308.300000 78.000000 1 309.300000 186.000000 1 310.300000 111.000000 1 311.300000 30.000000 1 312.300000 81.000000 1 313.300000 105.000000 1 314.300000 52.000000 1 315.300000 3127.000000 3 316.350000 1305.000000 1 317.300000 20874.000000 21 318.300000 6562.000000 7 319.300000 2964.000000 3 320.300000 590.000000 1 321.300000 154.000000 1 322.300000 13.000000 1 324.300000 150.000000 1 325.300000 74.000000 1 326.300000 100.000000 1 327.300000 102.000000 1 328.300000 132.000000 1 329.300000 1422.000000 1 330.300000 652.000000 1 331.300000 1257.000000 1 332.300000 764.000000 1 333.300000 263.000000 1 334.300000 71.000000 1 335.300000 62.000000 1 336.300000 14.000000 1 338.300000 16.000000 1 339.300000 49.000000 1 340.300000 33.000000 1 341.300000 260.000000 1 342.300000 105.000000 1 343.350000 1688.000000 2 344.300000 22172.000000 23 345.300000 7726.000000 8 346.300000 3154.000000 3 347.300000 882.000000 1 348.300000 260.000000 1 350.300000 65.000000 1 351.300000 114.000000 1 353.300000 81.000000 1 354.300000 41.000000 1 355.300000 116.000000 1 356.300000 71.000000 1 357.300000 68.000000 1 358.300000 129.000000 1 359.300000 134.000000 1 360.300000 156.000000 1 361.300000 153.000000 1 362.300000 193.000000 1 363.300000 148.000000 1 364.300000 44.000000 1 365.300000 108.000000 1 366.300000 108.000000 1 368.300000 111.000000 1 369.300000 76.000000 1 371.300000 3.000000 1 372.300000 116.000000 1 373.300000 39.000000 1 374.300000 79.000000 1 375.300000 60.000000 1 376.300000 68.000000 1 377.300000 113.000000 1 378.300000 119.000000 1 379.300000 8.000000 1 380.300000 130.000000 1 381.300000 31.000000 1 382.300000 31.000000 1 383.300000 46.000000 1 384.300000 118.000000 1 385.300000 57.000000 1 386.300000 22.000000 1 387.300000 54.000000 1 388.300000 63.000000 1 389.300000 910.000000 1 390.300000 398.000000 1 391.300000 124.000000 1 392.300000 31.000000 1 393.300000 22.000000 1 394.300000 95.000000 1 396.300000 57.000000 1 397.300000 126.000000 1 398.300000 65.000000 1 399.300000 57.000000 1 400.300000 70.000000 1 401.300000 108.000000 1 402.300000 158.000000 1 404.300000 97.000000 1 405.300000 137.000000 1 406.300000 89.000000 1 407.300000 70.000000 1 408.300000 68.000000 1 412.300000 68.000000 1 413.300000 65.000000 1 414.300000 81.000000 1 415.300000 135.000000 1 416.300000 455.000000 1 417.300000 402.000000 1 418.350000 17638.000000 18 419.350000 7579.000000 8 420.300000 3658.000000 4 421.300000 934.000000 1 422.300000 263.000000 1 423.300000 73.000000 1 424.300000 87.000000 1 425.300000 29.000000 1 426.300000 62.000000 1 427.300000 6.000000 1 428.300000 73.000000 1 429.300000 86.000000 1 430.300000 198.000000 1 431.300000 135.000000 1 432.300000 298.000000 1 433.350000 1085.000000 1 434.300000 495.000000 1 435.300000 402.000000 1 437.300000 86.000000 1 438.300000 22.000000 1 439.300000 100.000000 1 440.300000 18.000000 1 441.300000 22.000000 1 442.300000 30.000000 1 443.300000 62.000000 1 444.300000 73.000000 1 445.300000 65.000000 1 448.300000 57.000000 1 449.300000 97.000000 1 450.300000 24.000000 1 451.300000 60.000000 1 452.300000 26.000000 1 453.300000 71.000000 1 454.300000 18.000000 1 455.300000 82.000000 1 456.300000 46.000000 1 457.300000 10.000000 1 458.300000 16.000000 1 459.300000 41.000000 1 461.300000 95.000000 1 462.300000 102.000000 1 463.300000 42.000000 1 465.300000 31.000000 1 466.300000 66.000000 1 467.300000 44.000000 1 468.300000 39.000000 1 470.300000 73.000000 1 472.300000 33.000000 1 473.300000 87.000000 1 474.300000 126.000000 1 475.300000 100.000000 1 476.300000 84.000000 1 477.300000 87.000000 1 479.300000 102.000000 1 480.300000 90.000000 1 481.300000 70.000000 1 482.300000 126.000000 1 483.300000 52.000000 1 484.300000 76.000000 1 485.300000 68.000000 1 486.300000 66.000000 1 487.300000 13.000000 1 488.300000 231.000000 1 489.400000 465.000000 1 490.400000 28206.000000 29 491.400000 13754.000000 14 492.400000 7954.000000 8 493.400000 2687.000000 3 494.400000 786.000000 1 495.400000 300.000000 1 496.400000 16.000000 1 497.400000 18.000000 1 498.400000 42.000000 1 //