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MassBank Record: MSBNK-Nihon_Univ-NU000469

3a,6b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V

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

ACCESSION: MSBNK-Nihon_Univ-NU000469
RECORD_TITLE: 3a,6b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V
DATE: 2016.01.19 (Created 2015.02.04)
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$NAME: 3a,6b-Dihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446909
CH$LINK: INCHIKEY DGABKXLVXPYZII-PLYQRAMGSA-N
CH$LINK: LIPIDBANK BBA0025
CH$LINK: PUBCHEM CID:5283821

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$SPLASH: splash10-0006-1009300000-67db6ae87791b982fabc
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  62.13356 9.4951 95
  64.10356 5.8101 58
  65.10925 2.5475 25
  69.12653 2.4897 25
  79.06958 1.6957 17
  80.06489 1.3396 13
  81.0227 0.7245 7
  85.12467 1.5011 15
  93.11959 1.1854 12
  113.04616 3.3711 34
  167.01182 1.1749 12
  205.16501 1.1271 11
  248.95979 4.5705 46
  255.2337 0.8797 9
  373.27923 1.0349 10
  389.26914 3.3742 34
  390.28025 1.0319 10
  391.28359 100 999
  392.28793 28.4981 285
  393.29507 4.8238 48
  394.29866 0.5252 5
  395.26754 1.0848 11
  411.25443 2.7645 28
  413.26878 6.2572 63
  414.27264 1.7563 18
  421.30077 0.6993 7
  423.3111 16.5065 165
  424.31522 5.2947 53
  425.30492 2.0484 20
  443.28084 1.719 17
  445.29615 5.6843 57
  446.30463 1.8501 18
  465.263 1.99 20
  466.26972 0.6115 6
  467.28471 0.8546 9
  519.27744 0.8002 8
  575.30064 0.71 7
  805.56865 3.4436 34
  806.56991 2.0253 20
  807.57395 0.6623 7
  849.54574 0.6631 7
//

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