ACCESSION: MSBNK-Nihon_Univ-NU000126
RECORD_TITLE: 12beta-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$NAME: 12beta-Hydroxy-5beta-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₃
CH$EXACT_MASS: 376.29775
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)O[H])CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CCCC2)[H]
CH$IUPAC: InChI=1S/C24H40O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18-,19+,20+,21-,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0016
CH$LINK: INCHIKEY OBUOWZOYJNAMCZ-ORVKXXEISA-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$SPLASH: splash10-0a4i-9100000000-44e8a2a66ebb653be970
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  59.01 1196448 999
  59.26 770 1
  59.29 778 1
  59.47 41661 35
  59.89 21560 18
  60.00 61619 51
  61.00 12854 11
  61.97 2169 2
  68.98 32210 27
  89.01 5346 4
  91.03 2702 2
  96.95 2675 2
  112.97 174031 145
  113.98 3762 3
  119.03 39006 33
  141.01 35495 30
  156.99 3145 3
  194.99 9968 8
  212.07 15867 13
  217.00 3440 3
  226.98 21911 18
  248.96 24982 21
  255.23 4488 4
  283.26 3651 3
  298.94 20843 17
  375.29 70594 59
  376.29 19579 16
  377.30 3088 3
  384.94 6350 5
  435.31 28741 24
  436.32 8655 7
  456.22 2892 2
  457.29 7469 6
  489.29 7562 6
  751.59 8025 7
  752.59 4711 4
//