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MassBank Record: NU000223

3beta,7alpha,12beta-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: NU000223
RECORD_TITLE: 3beta,7alpha,12beta-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$NAME: 3beta,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic acid
CH$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$LINK: LIPIDBANK BBA0087
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-WZNOYYHXSA-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$SPLASH: splash10-03di-9210100000-e7aa9725a41d1083922b
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  56.88 4652 25
  57.94 2576 14
  58.91 3711 20
  59.93 5898 31
  60.96 187205 999
  63.98 2269 12
  68.06 33527 179
  76.14 30902 165
  78.16 12843 69
  79.17 20612 110
  84.26 2842 15
  88.34 2874 15
  92.28 4413 24
  92.39 5574 30
  94.30 2746 15
  94.36 2851 15
  95.34 6139 33
  96.36 86194 460
  98.37 6465 34
  102.43 2538 14
  108.51 34907 186
  109.51 2398 13
  110.52 18943 101
  112.53 7373 39
  118.53 3841 20
  122.63 4185 22
  123.53 5018 27
  125.54 4158 22
  132.55 2847 15
  134.56 2927 16
  140.75 6668 36
  150.75 3970 21
  154.75 4346 23
  168.82 9220 49
  170.82 3588 19
  182.88 3058 16
  186.88 2689 14
  200.93 3305 18
  212.03 5707 30
  227.18 4304 23
  241.21 3317 18
  253.22 3818 20
  255.24 13759 73
  256.24 2493 13
  260.89 3398 18
  281.26 3159 17
  283.28 9089 49
  405.27 12565 67
  406.28 3476 19
  407.29 49008 262
  408.29 13689 73
  409.29 2803 15
//

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