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MassBank Record: NU000227

3beta,7beta,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: NU000227
RECORD_TITLE: 3beta,7beta,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$NAME: 3beta,7beta,12beta-Trihydroxy-5beta-cholan-24-oic acid
CH$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$LINK: LIPIDBANK BBA0091
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-SHFFZNEJSA-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$SPLASH: splash10-02t9-9200000000-50b82f2e92b297b4a605
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  56.88 2777 10
  57.94 46793 163
  59.95 19192 67
  60.96 210896 735
  68.06 286685 999
  69.08 4028 14
  76.14 14536 51
  78.16 5437 19
  84.26 13034 45
  88.34 24637 86
  92.28 3965 14
  92.40 6520 23
  94.30 2245 8
  94.36 12621 44
  96.36 82510 288
  98.38 5879 20
  108.51 22084 77
  110.52 13440 47
  112.53 35551 124
  118.53 3561 12
  122.63 4535 16
  123.53 4833 17
  125.54 3771 13
  127.69 4738 17
  129.75 4369 15
  132.55 11462 40
  132.68 6028 21
  134.56 12634 44
  136.57 4476 16
  140.75 3095 11
  150.77 6193 22
  154.75 9287 32
  155.67 2019 7
  156.93 3568 12
  157.68 2579 9
  168.82 2968 10
  172.82 3412 12
  186.89 4310 15
  212.03 16771 58
  213.04 2171 8
  223.77 2770 10
  227.18 5387 19
  241.21 3967 14
  253.22 5273 18
  255.24 13353 47
  256.24 2569 9
  265.16 3782 13
  281.26 9246 32
  283.28 7137 25
  407.29 22100 77
  408.29 6634 23
//

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