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MassBank Record: NU000222

3beta,7alpha,12beta-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: NU000222
RECORD_TITLE: 3beta,7alpha,12beta-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$NAME: 3beta,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic acid
CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$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$SPLASH: splash10-02t9-9110000000-08c5109b7ab16ec2e696
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  56.88 3388 12
  57.94 60816 211
  59.95 19521 68
  60.96 188754 654
  68.06 288407 999
  69.08 3902 14
  76.14 12946 45
  78.16 6670 23
  84.26 24594 85
  88.34 17604 61
  92.28 2591 9
  92.39 6554 23
  94.36 10981 38
  96.36 81519 282
  98.38 7673 27
  102.43 4916 17
  108.50 19391 67
  110.52 17178 60
  112.53 41313 143
  118.53 2347 8
  118.58 2563 9
  122.63 4706 16
  123.53 5624 19
  125.54 4237 15
  132.55 4008 14
  134.56 4406 15
  140.75 3081 11
  142.85 2600 9
  150.75 4306 15
  154.76 9317 32
  156.93 5409 19
  168.82 3283 11
  171.00 2851 10
  172.82 3673 13
  186.89 4088 14
  199.10 2494 9
  212.03 23681 82
  213.04 2603 9
  227.18 8213 28
  241.21 5050 17
  242.18 3338 12
  253.22 5562 19
  255.24 16624 58
  256.24 3060 11
  265.16 3184 11
  280.99 2928 10
  281.26 3183 11
  283.28 7420 26
  405.27 7029 24
  407.29 28356 98
  408.29 7861 27
//

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