ACCESSION: MSBNK-Nihon_Univ-NU000291
RECORD_TITLE: 3beta,12alpha-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -30 V
DATE: 2016.01.19 (Created 2013.02.22)
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$NAME: 3beta,12alpha-Dihydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₄
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0046
CH$LINK: INCHIKEY KXGVEGMKQFWNSR-UPSXFCICSA-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$FOCUSED_ION: PRECURSOR_M/Z 391.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-06r6-9506000100-e810cd2b2f29e32114fe
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  51.17 2178 7
  59.14 309835 975
  60.14 7047 22
  62.11 39613 125
  69.10 86719 273
  75.11 98972 311
  76.11 2609 8
  85.07 22794 72
  89.10 18257 57
  113.04 317468 999
  114.04 6450 20
  121.07 4709 15
  141.05 3150 10
  157.14 4036 13
  163.00 3390 11
  178.99 8744 28
  195.00 3322 10
  212.08 10147 32
  226.98 6622 21
  227.20 2424 8
  228.98 2417 8
  248.96 9081 29
  255.23 8259 26
  283.26 4386 14
  298.94 2398 8
  391.28 305905 963
  392.29 85725 270
  393.29 14656 46
  427.26 4902 15
  438.29 4299 14
  451.31 5186 16
  473.29 5752 18
  505.28 13822 43
  506.29 4431 14
  783.57 52604 166
  784.58 28112 88
  785.59 8648 27
  805.56 5415 17
//