ACCESSION: MSBNK-Nihon_Univ-NU000311
RECORD_TITLE: 7beta,12alpha-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -30 V
DATE: 2016.01.19 (Created 2013.02.22)
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$NAME: 7beta,12alpha-Dihydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₄
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4O)([H])C(O)CC(C3(C)2)([H])CCCC2)[H]
CH$IUPAC: InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0055
CH$LINK: INCHIKEY ZHCAAZIHTDCFJX-NGPAMCMXSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

MS$FOCUSED_ION: PRECURSOR_M/Z 391.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-3913010200-fc4b411a3d5f6fb00d1e
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  58.69 37677 51
  61.68 23163 31
  68.72 264814 358
  69.72 3496 5
  74.75 30080 41
  88.82 2783 4
  112.85 739491 999
  112.94 48370 65
  113.14 5053 7
  113.49 12023 16
  113.85 22707 31
  114.86 4476 6
  154.91 2788 4
  166.94 6891 9
  226.97 58892 80
  227.97 3208 4
  248.96 94061 127
  249.96 4889 7
  255.23 2990 4
  384.94 25035 34
  391.28 254918 344
  392.29 72110 97
  393.29 13392 18
  427.26 3991 5
  456.22 5988 8
  499.16 4841 7
  505.27 66648 90
  506.28 20495 28
  507.28 3645 5
  520.91 8856 12
  527.25 4503 6
  641.25 3864 5
  777.46 3168 4
  783.58 106624 144
  784.58 55988 76
  785.59 17563 24
  786.60 4538 6
  805.56 4778 6
//