ACCESSION: MSBNK-Nihon_Univ-NU000117
RECORD_TITLE: 7beta-Hydroxy-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$NAME: 7beta-Hydroxy-5beta-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₃
CH$EXACT_MASS: 376.29775
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)O[H])CCC1(C(C3([H])CC4)([H])C(O)CC(C3(C)2)([H])CCCC2)[H]
CH$IUPAC: InChI=1S/C24H40O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-20,22,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0012
CH$LINK: INCHIKEY JVMCMMXFADJQKU-KEUPPCRPSA-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$FOCUSED_ION: PRECURSOR_M/Z 375.29
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9001000000-c2ad719902bf97d181f8
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  59.00 665566 999
  59.06 40870 61
  59.21 4078 6
  59.47 5710 9
  59.54 4778 7
  60.00 19795 30
  61.00 8758 13
  61.97 255 1
  68.98 238385 358
  69.98 3120 5
  72.99 4819 7
  96.95 4138 6
  100.99 4619 7
  112.97 47327 71
  141.01 4539 7
  154.97 31766 48
  166.99 7617 11
  187.00 4603 7
  212.07 15263 23
  217.00 4701 7
  248.96 30235 45
  255.23 4423 7
  375.29 157035 236
  376.29 43586 65
  377.30 7106 11
  384.94 7473 11
  407.32 7653 11
  435.31 3173 5
  457.30 13536 20
  458.30 4212 6
  520.91 9706 15
  656.89 3235 5
  751.59 17311 26
  752.60 9194 14
  773.57 4955 7
//