ACCESSION: MSBNK-Nihon_Univ-NU000252
RECORD_TITLE: 12alpha-Hydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -60 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$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$SPLASH: splash10-014i-9102000000-fa9f5beb96527d3e92f3
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  51.09 4156 8
  59.07 128597 236
  60.08 2731 5
  61.05 3752 7
  62.05 62833 116
  69.05 543283 999
  69.21 2830 5
  69.26 1152 2
  69.28 1258 2
  69.54 2314 4
  70.05 9520 18
  73.06 4621 8
  85.03 32266 59
  89.06 6894 13
  113.01 134363 247
  114.01 3086 6
  119.02 2977 5
  131.01 2715 5
  154.98 20811 38
  157.13 3521 6
  167.00 3985 7
  187.00 4281 8
  212.08 13245 24
  227.20 4285 8
  230.99 2496 5
  248.96 10771 20
  250.15 3344 6
  255.23 18451 34
  256.24 3154 6
  265.15 3730 7
  280.98 2482 5
  283.26 19567 36
  284.27 4004 7
  330.98 2444 4
  375.29 148567 273
  376.29 40951 75
  377.30 6516 12
  457.30 3551 7
  485.29 2831 5
  751.59 14716 27
  752.60 8039 15
//