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MassBank Record: NU000212

3beta,7alpha,12alpha-Trihydroxy-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: NU000212
RECORD_TITLE: 3beta,7alpha,12alpha-Trihydroxy-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$NAME: 3beta,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(=O)O[H])[H])O
CH$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$LINK: LIPIDBANK BBA0086
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-UXWVVXDJSA-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$FOCUSED_ION: PRECURSOR_M/Z 407.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-02t9-9100000000-57f86803042e5047bea4
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  51.02 2304 7
  57.98 3979 13
  59.01 87984 282
  60.99 13222 42
  61.99 136083 437
  69.00 311175 999
  70.00 4401 14
  76.97 5301 17
  78.97 5467 18
  84.99 50217 161
  89.02 10240 33
  93.03 8429 27
  94.98 4855 16
  96.96 63506 204
  98.97 7354 24
  102.97 8111 26
  108.99 7929 25
  110.99 17223 55
  112.98 39860 128
  118.99 7335 24
  123.01 3090 10
  123.90 4446 14
  125.90 3131 10
  130.99 6093 20
  143.11 2328 7
  150.97 4019 13
  154.97 5092 16
  157.12 5186 17
  178.97 3445 11
  180.99 4861 16
  186.99 3635 12
  205.16 3012 10
  212.07 31553 101
  213.08 4518 15
  214.98 4259 14
  230.99 5620 18
  242.18 3647 12
  255.24 7063 23
  265.15 3899 13
  280.98 6291 20
  283.27 2664 9
  308.97 4406 14
  330.98 4864 16
  362.94 4793 15
  380.98 4495 14
  407.28 27983 90
  408.28 7793 25
  430.97 3705 12
//

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