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MassBank Record: NU000354

3beta,7alpha,12beta-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -120 V

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

ACCESSION: NU000354
RECORD_TITLE: 3beta,7alpha,12beta-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -120 V
DATE: 2016.01.19 (Created 2013.02.27)
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$NAME: 3beta,7alpha,12beta-Trihydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(O)=O)[H])O
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0095
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-HZYSRDACSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

MS$FOCUSED_ION: PRECURSOR_M/Z 407.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0aor-6532920000-4ba158a39cf0e014d999
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  60.67 14177 208
  61.68 3360 49
  68.72 49711 731
  72.74 4782 70
  112.85 27103 398
  154.91 23756 349
  166.94 7294 107
  186.97 6574 97
  248.96 44937 661
  249.96 2351 35
  343.27 2901 43
  359.26 6740 99
  361.27 5747 84
  384.94 13654 201
  393.30 2588 38
  407.28 67947 999
  408.28 19595 288
  409.28 3409 50
  427.25 3467 51
  429.26 8464 124
  461.29 4032 59
  520.91 27005 397
  656.89 8563 126
  792.87 4373 64
  837.56 7050 104
  838.56 3836 56
//

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