ACCESSION: MSBNK-Nihon_Univ-NU000111
RECORD_TITLE: 7alpha-Hydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 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$NAME: 7alpha-Hydroxy-5beta-cholan-24-oic acid
CH$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$LINK: LIPIDBANK BBA0011
CH$LINK: INCHIKEY JVMCMMXFADJQKU-MMSVWBHPSA-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$FOCUSED_ION: PRECURSOR_M/Z 375.29
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9300000000-b543aab77a8302ab21a8
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  59.01 899222 999
  59.46 24890 28
  59.87 3368 4
  59.90 3120 3
  60.00 35114 39
  61.00 7651 8
  61.97 2436 3
  68.98 61769 69
  89.01 10355 12
  91.03 2310 3
  112.97 320850 356
  113.98 6828 8
  119.02 26249 29
  141.01 40803 45
  194.98 14692 16
  212.07 7308 8
  223.02 4447 5
  226.97 24630 27
  248.96 43538 48
  255.23 4633 5
  298.94 7257 8
  330.96 2777 3
  375.29 10155 11
  376.29 2784 3
  384.93 19572 22
  391.28 2946 3
  435.31 48741 54
  436.31 14513 16
  437.31 2979 3
  445.18 4756 5
  451.30 15752 17
  452.30 4766 5
  457.29 6359 7
  473.28 4536 5
  489.28 4138 5
  520.91 8255 9
  751.58 4733 5
  752.59 2853 3
  767.59 3046 3
//