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MassBank Record: NU000396

2b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V

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

ACCESSION: NU000396
RECORD_TITLE: 2b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 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 -30 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-03k9-7900300000-8c61e3b9e90741b65e1c
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  58.9382 3.9061 39
  61.91636 5.7375 57
  68.92746 26.5104 265
  74.948 49.4978 494
  75.9527 1.4723 15
  84.93568 2.7358 27
  112.95335 100 999
  113.58731 0.9377 9
  113.95846 1.9647 20
  114.96168 0.4729 5
  212.07139 3.1977 32
  226.9762 3.1333 31
  248.96392 3.3164 33
  423.2817 28.7529 287
  423.77897 3.1818 32
  424.27653 7.4779 75
  425.28468 1.2818 13
  521.28142 1.9557 20
  847.55363 3.7007 37
  848.5662 2.0257 20
  869.53521 1.7754 18
  870.54343 1.0702 11
//

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