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MassBank Record: NU000381

2b,3a-Dihydroxy-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: NU000381
RECORD_TITLE: 2b,3a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 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 -30 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-03fr-9702000000-492b3d73990cc792f70a
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  59.04919 5.9184 59
  62.02218 8.2946 83
  69.02666 26.3961 264
  73.05677 1.2039 12
  75.03314 73.9648 739
  75.54928 0.5559 6
  76.03638 2.2162 22
  85.01252 7.5641 76
  89.04555 1.7374 17
  91.04096 1.568 16
  93.05284 1.5944 16
  110.98726 2.0298 20
  113.00106 100 999
  113.63449 0.5467 5
  113.99904 2.1016 21
  115.00141 1.0198 10
  119.0034 1.142 11
  123.02165 1.2941 13
  129.027 1.8842 19
  162.98856 1.9479 19
  178.97298 1.7614 18
  212.06901 7.8203 78
  213.0743 1.4454 14
  226.98055 2.693 27
  255.23583 1.5195 15
  391.28413 31.3545 313
  392.28734 8.93 89
  393.29183 1.4816 15
  423.30802 9.1786 92
  424.31502 2.9575 30
  489.28092 2.104 21
  587.42643 1.1686 12
  783.57239 2.5262 25
  784.57898 1.2821 13
//

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