ACCESSION: MSBNK-Nihon_Univ-NU000403
RECORD_TITLE: 3a,4b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V
DATE: 2016.01.19 (Created 2014.12.15)
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$NAME: 3a,4b-Dihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₄
CH$EXACT_MASS: 392.29266
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H]([C@@H]4O)O)C)C
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446906
CH$LINK: INCHIKEY LKUNZSUKADSCME-MZWKDJGJSA-N
CH$LINK: LIPIDBANK BBA0022
CH$LINK: PUBCHEM CID:5283818

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$SPLASH: splash10-0059-9001000000-bdafe6c8ce7aafc66ac0
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  61.95501 9.6809 97
  62.17588 0.1468 1
  68.9653 0.2447 2
  78.89134 100 999
  79.11113 0.3203 3
  79.46761 0.3886 4
  79.93091 0.201 2
  80.8899 99.4815 994
  81.14415 0.2803 3
  81.48733 0.4871 5
  96.94226 0.2626 3
  126.89477 1.6641 17
  180.82697 0.594 6
  182.82317 1.713 17
  184.81913 0.4983 5
  255.24168 0.317 3
  265.16108 0.296 3
  293.18503 0.0834 1
  297.1554 0.4097 4
  309.17289 0.1127 1
  311.16698 1.8638 19
  312.1812 0.1778 2
  325.19197 1.7221 17
  326.20206 0.3591 4
  327.19562 0.1301 1
  339.20988 1.5192 15
  340.21624 0.1908 2
  391.28479 14.7043 147
  392.28751 4.223 42
  423.31775 2.162 22
  424.32049 0.4844 5
  425.36199 0.1019 1
  449.25962 0.1854 2
  471.2313 0.6641 7
  473.2233 0.6901 7
  493.2162 0.5856 6
  495.20958 0.5274 5
  496.22135 0.1419 1
  783.60243 3.4093 34
  784.60732 2.1291 21
  785.60439 0.9914 10
  786.62733 0.311 3
  863.54171 0.4618 5
  864.55661 0.3364 3
  865.53696 0.5969 6
//