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MassBank Record: NU000570

3a,6b-Dihydroxy-5a-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -150 V; Negative; In-suorce decay

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

ACCESSION: NU000570
RECORD_TITLE: 3a,6b-Dihydroxy-5a-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -150 V; Negative; In-suorce decay
DATE: 2016.03.20
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
COMMENT: In-suorce decay

CH$NAME: 3a,6b-Dihydroxy-5a-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@H]4[C@@]3(CC[C@H](C4)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(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$LINK: CHEMSPIDER 4446913
CH$LINK: INCHIKEY DGABKXLVXPYZII-COEWOFGRSA-N
CH$LINK: LIPIDBANK BBA0029

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 -150 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0006-0009200130-eeb8ef7d3c78c59f48e9
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  188.29325 1.0 10
  240.79443 1.3 13
  267.06582 1.1 11
  301.06779 2.6 26
  339.26146 0.8 8
  381.49752 2.2 22
  390.08972 0.6 6
  391.29921 100.0 999
  393.36791 5.5 55
  423.40401 5.5 55
  427.32457 8.1 81
  429.33293 3.5 35
  436.52184 1.5 15
  438.76288 2.0 20
  449.29734 4.7 47
  451.28261 1.8 18
  454.35649 3.2 32
  462.87614 1.3 13
  464.74355 2.4 24
  488.83052 1.7 17
  520.53243 2.5 25
  565.96165 1.6 16
  591.47141 1.2 12
  602.33912 1.6 16
  604.17442 1.4 14
  608.29625 1.4 14
  632.40333 3.4 34
  706.92309 1.8 18
  736.76832 2.5 25
  764.24975 2.3 23
  783.66232 10.5 105
  784.69605 6.2 62
  790.2061 1.3 13
  805.64485 25.5 255
  806.67647 14.9 149
  820.65949 0.8 8
  836.83824 2.6 26
  889.62188 2.0 20
  991.04388 2.5 25
//

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