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MassBank Record: NU000116

7beta-Hydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 V

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

ACCESSION: NU000116
RECORD_TITLE: 7beta-Hydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 V
DATE: 2016.01.19 (Created 2013.01.28)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY-NC-SA
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.

CH$NAME: 7beta-Hydroxy-5beta-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O3
CH$EXACT_MASS: 376.29775
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)O[H])CCC1(C(C3([H])CC4)([H])C(O)CC(C3(C)2)([H])CCCC2)[H]
CH$IUPAC: InChI=1S/C24H40O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-20,22,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0012
CH$LINK: INCHIKEY JVMCMMXFADJQKU-KEUPPCRPSA-N

AC$INSTRUMENT: JMS-T100LP, JEOL Ltd.
AC$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: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_GUIDE_PEAK_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: LENS_VOLTAGE -10 V
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: NEBULIZING_GAS N2
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

MS$FOCUSED_ION: PRECURSOR_M/Z 375.29
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9200000000-f93214dbfe38b4e15ef9
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  59.01 1164870 999
  59.26 2129 2
  59.29 2282 2
  59.47 50204 43
  59.89 12976 11
  60.00 54015 46
  61.00 12278 11
  68.98 44497 38
  89.01 3999 3
  91.03 2960 3
  96.95 2605 2
  112.97 235400 202
  113.98 4966 4
  119.03 41298 35
  141.01 41170 35
  194.99 15390 13
  212.07 11975 10
  217.00 4648 4
  223.02 3026 3
  226.98 21319 18
  248.96 42082 36
  330.97 2732 2
  375.29 23406 20
  376.29 6630 6
  384.94 13553 12
  435.31 55213 47
  436.32 15917 14
  437.32 2642 2
  457.29 6088 5
  520.91 5471 5
  751.58 5582 5
  752.59 3175 3
//

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