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MassBank Record: NU000416

3a,4b,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; Orifice voltage -30 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NU000416
RECORD_TITLE: 3a,4b,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; Orifice voltage -30 V
DATE: 2016.01.19 (Created 2015.01.27)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
COPYRIGHT: Copyright (C) Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.
COMMENT: [Mass_spectrometry] Sampling interval 1 Hz

CH$NAME: 3a,4b,7a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H]([C@@H]4O)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14-,15+,16+,17-,18-,19-,21+,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 169312
CH$LINK: INCHIKEY AIHWGPJJINPTRP-GYNBETSRSA-N
CH$LINK: LIPIDBANK BBA0060
CH$LINK: PUBCHEM CID:195223

AC$INSTRUMENT: JMS-T100LP, JEOL
AC$INSTRUMENT_TYPE: LC-ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 250 C
AC$MASS_SPECTROMETRY: ION_GUIDE_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1000
AC$MASS_SPECTROMETRY: NEBULIZER N2
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMP 80 C
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-03di-4900000000-3484825201a983100557
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  59.22566 0.918 9
  62.19193 2.9324 29
  69.18095 35.912 359
  69.33877 0.0705 1
  70.1828 0.4794 5
  75.18003 14.5221 145
  76.18312 0.3832 4
  77.18333 0.1265 1
  85.14227 0.0702 1
  85.17753 0.3551 4
  87.15276 0.2744 3
  89.16739 2.1131 21
  91.14342 0.2283 2
  97.09047 0.276 3
  99.13285 1.6492 16
  103.07829 0.215 2
  113.09203 100 999
  113.36012 0.4791 5
  113.75077 0.7211 7
  114.09382 2.1176 21
  115.09499 0.441 4
  125.09468 0.2036 2
  153.09919 3.0811 31
  155.0433 0.221 2
  157.18946 0.1744 2
  167.05369 0.8688 9
  181.02844 0.7801 8
  212.11537 1.4882 15
  213.1175 0.2164 2
  221.05424 0.3558 4
  227.01236 3.3115 33
  228.02147 0.1928 2
  235.01658 0.2119 2
  248.99173 2.2951 23
  253.24778 0.16 2
  255.26561 0.5916 6
  283.29597 0.1948 2
  294.99661 0.338 3
  300.09746 0.2262 2
  302.07745 0.2042 2
  311.18964 0.3712 4
  325.21185 0.3517 4
  339.22589 0.2359 2
  344.11724 0.6478 6
  362.97359 0.34 3
  384.95323 0.1465 1
  407.29069 3.2322 32
  408.30047 0.9185 9
  439.31272 1.5061 15
  440.3277 0.4165 4
  443.2635 0.228 2
  453.29334 2.2806 23
  454.30291 0.6982 7
  475.27347 0.7465 7
  476.28204 0.2467 2
  521.28061 0.5879 6
  543.25869 0.2436 2
  815.56948 0.3119 3
//

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