ACCESSION: MSBNK-Nihon_Univ-NU000363
RECORD_TITLE: 1b,3a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V
DATE: 2016.01.19 (Created 2014.09.09)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
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.
COMMENT: [Mass_spectrometry] Sampling interval 1 Hz

CH$NAME: 1b,3a-Dihydroxy-5b-cholan-24-oic acid
CH$NAME: (1b,3a,5b)-1,3-Dihydroxycholan-24-oic acid
CH$NAME: LMST04010020
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₄
CH$EXACT_MASS: 392.29266
CH$SMILES: O=C(O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]4[C@H]2CC[C@@H]3C[C@H](O)C[C@@H](O)[C@@]34C)C
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1
CH$LINK: CHEMSPIDER 4446904
CH$LINK: INCHIKEY BASPEALOGWANGT-ZGCQFCDISA-N
CH$LINK: LIPIDBANK BBA0020
CH$LINK: PUBCHEM CID:5283816

AC$INSTRUMENT: JMS-T100LP, JEOL
AC$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: ION_GUIDE_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1000
AC$MASS_SPECTROMETRY: NEBULIZER N2
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMP 80 C
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0006-1009100100-01d279139bc6f1298f0e
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  61.97193 13.9255 139
  78.90607 0.7969 8
  80.90309 0.3398 3
  96.94546 0.6039 6
  227.19915 0.6498 6
  241.21363 0.6733 7
  253.21267 1.3179 13
  255.23297 2.6338 26
  265.1477 0.5509 6
  269.25157 0.5098 5
  281.24795 1.2898 13
  283.26781 1.0119 10
  311.1599 0.3708 4
  369.27354 0.4472 4
  373.27067 0.6368 6
  391.27916 100 999
  392.28234 30.2649 302
  393.2985 5.2706 53
  394.31597 0.3571 4
  395.38162 0.2604 3
  407.282 0.5372 5
  421.26781 1.0315 10
  423.30237 12.179 122
  424.30935 4.3642 44
  425.32969 0.9604 10
  427.26438 0.5215 5
  435.30525 0.8359 8
  449.23543 1.2557 13
  450.24777 0.5615 6
  451.24873 0.5146 5
  476.27378 0.6432 6
  783.58351 15.5386 155
  784.57364 8.6987 87
  785.59743 4.5405 45
  805.57772 2.9499 29
  806.58165 1.6694 17
  807.56945 0.5488 5
//