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MassBank Record: NU000112

7alpha-Hydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V

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

ACCESSION: NU000112
RECORD_TITLE: 7alpha-Hydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 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$NAME: 7alpha-Hydroxy-5beta-cholan-24-oic acid
CH$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$LINK: LIPIDBANK BBA0011
CH$LINK: INCHIKEY JVMCMMXFADJQKU-MMSVWBHPSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$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$SPLASH: splash10-0a4i-9001000000-53c9b6b173aba7fca5ae
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  59.00 671702 999
  59.06 41715 62
  59.21 4272 6
  59.46 6078 9
  59.50 1736 3
  59.54 4804 7
  60.00 20599 31
  61.00 8180 12
  61.97 4071 6
  68.98 224379 334
  69.98 3064 5
  72.99 4065 6
  89.01 4053 6
  96.95 4010 6
  100.99 4464 7
  112.97 49823 74
  141.01 5344 8
  154.97 26389 39
  157.12 2550 4
  166.99 5898 9
  171.13 3062 5
  187.00 4214 6
  212.07 14491 22
  217.00 5588 8
  227.20 3001 4
  231.98 2688 4
  248.96 22576 34
  255.23 8126 12
  298.94 11792 18
  375.29 62690 93
  376.29 18059 27
  377.30 2941 4
  384.93 5301 8
  391.28 17598 26
  392.29 5082 8
  393.30 4144 6
  407.32 13441 20
  408.32 3819 6
  423.31 4661 7
  435.31 3373 5
  457.30 7579 11
  473.28 4081 6
  520.91 4486 7
  751.59 4049 6
//

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