ACCESSION: MSBNK-Nihon_Univ-NU000398
RECORD_TITLE: 2b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V
DATE: 2016.01.19 (Created 2014.12.05)
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$NAME: 2b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₆
CH$EXACT_MASS: 424.28249
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-21(29)30)14-5-6-15-22-16(10-20(28)24(14,15)3)23(2)11-19(27)17(25)8-13(23)9-18(22)26/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15+,16+,17+,18-,19+,20+,22+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 4446982
CH$LINK: INCHIKEY IMMADCCLTPCOKH-HNWZYOJHSA-N
CH$LINK: LIPIDBANK BBA0115
CH$LINK: PUBCHEM CID:5283894

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$SPLASH: splash10-00di-2000900020-7e7ae8be416b2b54e874
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  60.91277 1.5673 16
  61.91669 12.7302 127
  63.89243 0.9157 9
  64.90141 0.7939 8
  68.92783 19.7123 197
  84.94157 1.4679 15
  92.98607 1.5585 16
  96.91773 1.3302 13
  112.95395 2.4996 25
  205.1599 0.8085 8
  212.07252 1.659 17
  248.96523 1.1846 12
  255.23489 1.6851 17
  283.27071 0.9744 10
  423.28393 100 999
  424.27877 27.8278 278
  425.28693 4.7164 47
  445.26603 7.5571 75
  446.26146 2.1651 22
  455.30809 2.1777 22
  499.26586 1.1812 12
  847.5581 8.8493 88
  848.57067 4.8111 48
  849.58384 1.5222 15
  869.55717 10.0317 100
  870.54801 5.5404 55
  871.57422 1.9855 20
  891.52133 1.3115 13
  892.54222 0.7194 7
//