ACCESSION: MSBNK-Nihon_Univ-NU000238
RECORD_TITLE: 3beta-Hydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -90 V
DATE: 2016.01.19 (Created 2013.02.20)
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$NAME: 3beta-Hydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₃
CH$EXACT_MASS: 376.29775
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4)([H])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$IUPAC: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18+,19-,20+,21+,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0006
CH$LINK: INCHIKEY SMEROWZSTRWXGI-XBESLWPFSA-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$FOCUSED_ION: PRECURSOR_M/Z 375.29
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01t9-9027000000-adce1c4089328210f29a
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  58.04 2207 23
  59.07 16275 173
  61.04 3043 32
  62.05 83630 890
  64.02 2537 27
  65.02 2882 31
  69.05 28630 305
  80.00 2398 26
  85.03 11369 121
  93.07 3960 42
  96.99 2609 28
  113.03 4186 45
  141.02 4112 44
  212.08 7319 78
  221.16 3136 33
  227.20 2917 31
  233.16 2703 29
  250.14 3726 40
  253.22 2339 25
  255.23 11832 126
  283.26 8682 92
  375.29 93919 999
  376.29 26716 284
  377.30 4215 45
  407.32 7504 80
//