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MassBank Record: NU000198

3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -90 V

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

ACCESSION: NU000198
RECORD_TITLE: 3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -90 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$NAME: 3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid
CH$NAME: Ursocholic acid
CH$NAME: 7-Epicholic acid
CH$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$LINK: CAS 2955-27-3
CH$LINK: KEGG C17644
CH$LINK: LIPIDBANK BBA0088
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-UTLSPDKDSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$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$SPLASH: splash10-03di-9300100000-1223e59c8c8ec0966b48
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  57.98 6675 32
  59.01 2851 14
  59.97 3714 18
  60.98 4756 23
  61.99 205842 999
  63.96 3478 17
  64.97 2638 13
  69.00 19211 93
  76.97 23363 113
  78.97 14732 71
  79.96 17099 83
  84.99 4139 20
  92.93 4362 21
  93.03 5183 25
  94.92 2497 12
  95.95 5944 29
  96.96 71181 345
  98.96 4806 23
  102.97 3346 16
  109.00 24346 118
  110.99 20236 98
  112.99 3130 15
  118.94 3914 19
  123.01 3433 17
  123.90 10855 53
  125.90 8304 40
  132.87 17817 86
  134.86 18486 90
  136.86 6959 34
  141.02 5812 28
  150.97 3349 16
  154.95 4332 21
  168.97 8700 42
  170.96 3486 17
  176.93 2482 12
  200.99 2583 13
  212.08 6762 33
  255.23 4819 23
  260.88 2889 14
  283.27 3036 15
  407.28 40231 195
  408.28 11612 56
//

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