ACCESSION: MSBNK-Nihon_Univ-NU000251
RECORD_TITLE: 12alpha-Hydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -30 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$NAME: 12alpha-Hydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₃
CH$EXACT_MASS: 376.29775
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CCCC2)[H]
CH$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$LINK: LIPIDBANK BBA0017
CH$LINK: INCHIKEY OBUOWZOYJNAMCZ-SFDBLMKMSA-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$SPLASH: splash10-03di-8911000000-22f065c4f2b63d62c694
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  51.09 2645 4
  59.07 305882 454
  59.22 967 1
  60.08 6341 9
  62.05 47131 70
  69.05 178463 265
  70.05 2185 3
  75.06 115411 171
  76.06 3088 5
  85.03 18783 28
  87.05 2105 3
  89.06 16445 24
  113.01 672342 999
  113.31 3673 5
  113.66 6553 10
  113.75 2902 4
  114.01 18913 28
  115.01 4274 6
  121.05 3502 5
  141.03 5131 8
  157.13 3178 5
  162.99 3520 5
  167.00 4027 6
  178.98 11116 17
  194.99 7109 11
  212.08 10533 16
  226.98 38736 58
  227.20 3267 5
  228.98 3676 5
  244.99 3304 5
  248.96 36691 55
  250.15 2415 4
  255.23 12392 18
  256.24 2191 3
  283.26 12788 19
  284.27 2618 4
  292.97 3301 5
  294.98 2210 3
  302.05 3924 6
  375.29 83616 124
  376.29 23690 35
  377.30 3571 5
  384.94 5340 8
  456.22 5240 8
  457.29 3567 5
  489.28 29455 44
  490.29 9205 14
  499.16 8112 12
  751.60 9851 15
  752.60 5357 8
//