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MassBank Record: NU000534

3b,6a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -120 V; Negative; In-suorce decay

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

ACCESSION: NU000534
RECORD_TITLE: 3b,6a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -120 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$NAME: 3b,6a,12a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(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$LINK: CHEMSPIDER 4446955
CH$LINK: INCHIKEY GCAHOAMXTYBLNZ-GSQHVTSPSA-N
CH$LINK: LIPIDBANK BBA0082
CH$LINK: PUBCHEM CID:5283867

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 -120 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0a4i-1002900010-f5c18c4f56cd83c803f0
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  62.45483 3 30
  63.42357 1 10
  69.41092 3 30
  79.30791 20 200
  81.25469 2 20
  89.31752 1 10
  97.21427 1 10
  113.17214 4 40
  127.04809 3 30
  153.11449 1 10
  155.05251 1 10
  167.0548 2 20
  193.18959 1 10
  221.2052 1 10
  248.96492 13 130
  249.97266 1 10
  251.20668 1 10
  325.25814 2 20
  327.27222 2 20
  341.25649 1 10
  343.27163 4 40
  344.2768 1 10
  345.28417 21 210
  346.29092 6 60
  347.29923 1 10
  353.25957 2 20
  359.30046 1 10
  361.28673 1 10
  371.27427 1 10
  375.30304 1 10
  377.31957 2 20
  384.94937 1 10
  389.28454 2 20
  405.28022 2 20
  407.28888 100 999
  408.29275 28 280
  409.29651 6 60
  410.2983 1 10
  425.24963 1 10
  427.26098 2 20
  428.26996 1 10
  429.27571 7 70
  430.27831 2 20
  449.30806 2 20
  451.32259 1 10
  461.30479 2 20
  462.31073 1 10
  465.25822 2 20
  467.26578 1 10
  519.31516 1 10
  543.27277 1 10
  583.32841 1 10
  797.57414 2 20
  798.578 1 10
  837.54981 14 140
  838.55114 8 80
  839.5576 3 30
  840.57313 1 10
  859.53302 2 20
  860.535 1 10
  881.51965 1 10
//

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