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MassBank Record: NU000384

2b,3a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V

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

ACCESSION: NU000384
RECORD_TITLE: 2b,3a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 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 -120 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0006-1009200000-bd61a26f58106a61829f
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  60.00348 2.578 26
  62.02251 7.8031 78
  63.99491 3.4568 35
  65.0022 1.5088 15
  69.02702 0.952 10
  78.93996 1.682 17
  79.97948 2.595 26
  80.94101 1.3678 14
  85.04555 1.2367 12
  95.96814 1.098 11
  96.97489 0.9447 9
  99.02175 0.567 6
  112.99539 1.7931 18
  373.27718 0.7401 7
  381.24414 4.7596 48
  382.25745 1.2293 12
  389.27197 1.0377 10
  391.28617 100 999
  392.28938 28.5725 285
  393.29387 5.5164 55
  394.28795 0.5415 5
  411.24773 5.823 58
  412.25227 1.7007 17
  413.27 1.7034 17
  423.31022 18.4369 184
  424.31723 5.7861 58
  425.32543 1.0761 11
  445.29289 2.4563 25
  485.28959 0.9736 10
  805.55292 4.1042 41
  806.55679 2.2238 22
  827.5279 0.837 8
//

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