ACCESSION: MSBNK-Nihon_Univ-NU000364
RECORD_TITLE: 1b,3a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 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 -120 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0006-0009100000-cfb79ed0aef64dab73fe
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  61.97161 4.8511 48
  78.90044 0.4951 5
  80.90268 0.5042 5
  96.94497 1.0193 10
  345.23696 0.4285 4
  373.26879 0.8244 8
  389.28631 1.2734 13
  391.27719 100 999
  392.28037 30.3504 303
  393.29652 5.0413 50
  394.30228 0.4823 5
  395.27418 0.3027 3
  407.30374 0.4085 4
  423.30024 10.6215 106
  424.30722 3.6585 37
  425.32755 0.5176 5
  427.26223 0.807 8
  435.30306 0.3185 3
  449.23317 0.9698 10
  783.59606 2.9915 30
  784.60271 1.6386 16
  785.59348 0.4352 4
  805.57367 3.8564 39
  806.5776 3.5042 35
//