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MassBank Record: NU000247

7beta-Hydroxy-5alpha-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: NU000247
RECORD_TITLE: 7beta-Hydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V
DATE: 2016.01.19 (Created 2013.02.20)
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$NAME: 7beta-Hydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O3
CH$EXACT_MASS: 376.29775
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4)([H])C(O)CC(C3(C)2)([H])CCCC2)[H]
CH$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$LINK: LIPIDBANK BBA0014
CH$LINK: INCHIKEY JVMCMMXFADJQKU-IOYWVCIASA-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$SPLASH: splash10-016r-9106000100-3766738e2fddaa94eb0b
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  51.09 2813 7
  59.07 158211 385
  60.08 3577 9
  62.05 46171 112
  69.05 410531 999
  69.21 1492 4
  70.05 5790 14
  73.06 2828 7
  85.03 39772 97
  89.06 6839 17
  113.01 76050 185
  119.01 3612 9
  131.01 2947 7
  154.99 11521 28
  157.13 3495 9
  187.01 2784 7
  212.08 14855 36
  230.99 2571 6
  248.96 4274 10
  255.23 8834 21
  283.27 6764 16
  298.94 2742 7
  375.29 298976 728
  376.29 83496 203
  377.30 14287 35
  391.29 78635 191
  392.29 23063 56
  393.30 4103 10
  407.32 19386 47
  408.32 5786 14
  429.30 2528 6
  457.30 5865 14
  485.29 2997 7
  751.59 43252 105
  752.60 23039 56
  753.60 7162 17
  767.59 9054 22
  768.59 4861 12
  773.58 5268 13
  774.58 2852 7
//

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