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MassBank Record: NU000383

2b,3a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V

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

ACCESSION: NU000383
RECORD_TITLE: 2b,3a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V
DATE: 2016.01.19 (Created 2014.12.05)
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$NAME: 2b,3a-Dihydroxy-5b-cholan-24-oic acid
CH$NAME: LMST04010021
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)C
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)17-7-8-18-16-6-5-15-12-20(25)21(26)13-24(15,3)19(16)10-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24+/m1/s1
CH$LINK: CHEMSPIDER 4446905
CH$LINK: INCHIKEY XKHVNTXVBMJZFA-HATFSDQTSA-N
CH$LINK: LIPIDBANK BBA0021
CH$LINK: PUBCHEM CID:5283817

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 -90 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0006-2009200000-fbfb716ddf1080419847
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  61.01111 1.5028 15
  62.02251 12.9498 129
  63.99491 1.7398 17
  65.0022 2.3383 23
  69.02702 10.7458 107
  78.93996 1.095 11
  79.97948 1.7995 18
  80.94101 0.6971 7
  85.04555 2.4023 24
  93.05333 2.1387 21
  99.02175 0.6679 7
  110.98784 1.1924 12
  113.00165 1.4119 14
  141.00613 1.6817 17
  205.15872 1.112 11
  212.0787 3.6945 37
  255.22774 2.4146 24
  283.26224 1.093 11
  336.32341 1.1646 12
  381.3247 1.1457 11
  391.28617 100 999
  392.28938 28.348 283
  393.29387 5.2039 52
  411.25969 1.3633 14
  413.27 2.3675 24
  423.31022 20.4864 205
  424.31723 6.5102 65
  425.31328 1.1328 11
  445.29289 4.4655 45
  446.3008 1.3196 13
  467.27124 1.0014 10
  783.57646 2.9905 30
  784.56655 1.6413 16
  805.55292 2.6112 26
  806.55679 1.3377 13
//

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