ACCESSION: MSBNK-Nihon_Univ-NU000177
RECORD_TITLE: 7alpha,12beta-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$NAME: 7alpha,12beta-Dihydroxy-5beta-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₄
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)O[H])CCC1(C(C3([H])CC4O)([H])C(O)CC(C3(C)2)([H])CCCC2)[H]
CH$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$LINK: LIPIDBANK BBA0050
CH$LINK: INCHIKEY ZHCAAZIHTDCFJX-CIKBIKKZSA-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$SPLASH: splash10-0a4i-9021000000-9fa0af4637146a409a04
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  58.95 665652 999
  59.01 42167 63
  59.17 4080 6
  59.41 5729 9
  59.45 1682 3
  59.48 2178 3
  59.50 2530 4
  59.95 19856 30
  60.93 1554 2
  60.95 5111 8
  61.93 2509 4
  68.94 145947 219
  72.95 2396 4
  86.95 2441 4
  96.91 4551 7
  100.96 3259 5
  112.95 28742 43
  140.99 3607 5
  154.95 14884 22
  166.98 3139 5
  212.06 23479 35
  213.07 3222 5
  216.99 4685 7
  248.96 12517 19
  255.23 10231 15
  280.95 2824 4
  283.26 9890 15
  298.94 161442 242
  299.94 10899 16
  300.94 9536 14
  391.28 101511 152
  392.29 29370 44
  393.30 4955 7
  434.92 6599 10
  473.29 9385 14
  783.58 5516 8
//