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MassBank Record: NU000508

3b,6a,7b-Trihydroxy-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: NU000508
RECORD_TITLE: 3b,6a,7b-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -90 V; Negative; In-suorce decay
DATE: 2016.01.13
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$NAME: 3b,6a,7b-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16+,17+,18+,20+,21-,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446943
CH$LINK: INCHIKEY DKPMWHFRUGMUKF-UEARECNKSA-N
CH$LINK: LIPIDBANK BBA0069
CH$LINK: PUBCHEM CID:5283855

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$SPLASH: splash10-0a4i-3000900010-d9855eabd9a6a98d74d8
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  57.18327 3.2 32
  59.21166 3.6 36
  60.24106 7.6 76
  67.43488 35.6 356
  77.63882 20.3 203
  79.64147 2.4 24
  87.89297 0.5 5
  91.89678 1.1 11
  96.00616 0.6 6
  98.02641 0.5 5
  112.27931 6.4 64
  124.4475 1.3 13
  126.37368 2.0 20
  138.5915 0.6 6
  152.73598 1.2 12
  154.69145 1.6 16
  170.75881 0.6 6
  232.98786 0.9 9
  248.97539 7.5 75
  255.25487 1.5 15
  384.96294 0.7 7
  407.29698 100.0 999
  408.30051 28.1 281
  409.31028 4.9 49
  410.31477 0.4 4
  419.30546 1.9 19
  429.29435 0.7 7
  439.32672 13.9 139
  440.33428 4.2 42
  441.33351 0.6 6
  443.28644 1.5 15
  445.30607 0.8 8
  449.28783 0.8 8
  451.32503 1.2 12
  461.31203 2.1 21
  462.317 0.6 6
  465.26492 5.5 55
  466.27256 1.7 17
  467.26736 2.1 21
  473.33786 0.9 9
  489.31207 3.9 39
  490.31857 1.4 14
  543.29585 1.0 10
  583.34994 1.3 13
  815.52386 6.6 66
  816.53531 3.6 36
  817.5462 1.4 14
  821.53096 1.3 13
  822.53671 0.8 8
  829.54329 1.1 11
  837.49112 7.7 77
  838.49902 4.2 42
  839.50441 1.7 17
//

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