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MassBank Record: NU000543

3a,6a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -90 V; Negative; In-suorce decay

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

ACCESSION: NU000543
RECORD_TITLE: 3a,6a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -90 V; Negative; In-suorce decay
DATE: 2016.01.15
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
COMMENT: In-suorce decay

CH$NAME: 3a,6a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C24H40O6
CH$EXACT_MASS: 424.28249
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)O)C
CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446985
CH$LINK: INCHIKEY COCMFMBNEAMQMA-NQTCFNIESA-N
CH$LINK: LIPIDBANK BBA0118
CH$LINK: PUBCHEM CID:5283897

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$SPLASH: splash10-00di-0000900020-d7e2b76a8eb0c0b831a6
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  61.98109 7.9 79
  79.95484 0.9 9
  96.95536 1.9 19
  98.94572 1.1 11
  255.2431 0.8 8
  379.29829 0.8 8
  405.27748 0.4 4
  407.28558 3.9 39
  408.29473 1.2 12
  421.26866 2.5 25
  422.28324 0.7 7
  423.26622 100.0 999
  424.27353 30.6 306
  425.28078 7.5 75
  427.31634 0.2 2
  437.29228 1.4 14
  438.31429 0.5 5
  439.30417 0.5 5
  445.25806 0.6 6
  455.31103 2.1 21
  459.26114 1.5 15
  460.28592 0.5 5
  461.25722 0.4 4
  481.24433 1.0 10
  831.59738 0.7 7
  832.59396 0.3 3
  847.56019 15.9 159
  848.5782 8.7 87
  849.58007 4.8 48
  851.59363 0.2 2
  869.56027 6.8 68
  870.55475 3.8 38
  871.56612 1.7 17
  872.58115 0.5 5
//

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