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MassBank Record: NU000393

2b,3a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NU000393
RECORD_TITLE: 2b,3a,12a-Trihydroxy-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$NAME: 2b,3a,12a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-9-22(28)29)16-7-8-17-15-6-5-14-10-19(25)20(26)12-23(14,2)18(15)11-21(27)24(16,17)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,19+,20+,21+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 4446950
CH$LINK: INCHIKEY JVRPXPQFLWKXPC-WLZJUEHXSA-N
CH$LINK: LIPIDBANK BBA0076
CH$LINK: PUBCHEM CID:5283862

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$SPLASH: splash10-0a4i-1000900000-2a677cc90de2f3587807
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  61.02258 1.3935 14
  62.02014 7.1998 72
  63.99247 1.2391 12
  65.00447 1.1594 12
  69.02439 15.2527 152
  78.98405 1.5733 16
  80.93793 0.7878 8
  85.04775 1.0282 10
  93.04979 1.0836 11
  98.97109 0.7623 8
  112.99736 2.0037 20
  212.07924 1.9577 20
  255.23691 1.2415 12
  283.26144 0.8869 9
  298.94595 4.2822 43
  361.26913 0.9798 10
  407.28593 100 999
  408.2856 28.6127 286
  409.28649 4.7277 47
  429.2685 2.6769 27
  461.28546 5.4483 54
  462.2986 1.6604 17
  815.57206 2.0348 20
  816.56528 1.1903 12
  837.54536 6.1971 62
  838.55186 3.4065 34
  839.54188 1.0987 11
  859.53399 0.9413 9
//

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