ACCESSION: MSBNK-Nihon_Univ-NU000172
RECORD_TITLE: 7alpha,12alpha-Dihydroxy-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) Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.

CH$NAME: 7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid
CH$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$LINK: CAS 566-17-6
CH$LINK: KEGG C17661
CH$LINK: LIPIDBANK BBA0049
CH$LINK: INCHIKEY ZHCAAZIHTDCFJX-QLEQUTGBSA-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$FOCUSED_ION: PRECURSOR_M/Z 391.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9012000000-5f495c5a485f885047ad
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  58.99 628696 999
  59.05 39314 62
  59.20 3203 5
  59.45 4997 8
  59.52 4026 6
  59.99 18168 29
  60.99 4602 7
  61.96 3345 5
  68.97 39212 62
  86.98 3390 5
  89.00 3169 5
  96.94 5222 8
  112.97 13444 21
  212.07 28299 45
  213.08 3676 6
  217.00 2425 4
  227.20 2539 4
  253.22 2474 4
  255.23 7298 12
  298.94 41530 66
  391.28 159175 253
  392.29 45630 73
  393.29 7324 12
  427.28 10157 16
  428.29 3177 5
  473.29 6968 11
  783.58 18790 30
  784.58 10296 16
  785.59 3702 6
//