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MassBank Record: NU000488

3a,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: NU000488
RECORD_TITLE: 3a,6a,7b-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -90 V; Negative; In-suorce decay
DATE: 2016.01.12
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$NAME: 3a,6a,7b-Trihydroxy-5b-cholan-24-oic acid
CH$NAME: omega-Muricholic acid
CH$NAME: beta-Hyocholic acid
CH$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$LINK: CHEMSPIDER 4446939
CH$LINK: INCHIKEY DKPMWHFRUGMUKF-NTPBNISXSA-N
CH$LINK: LIPIDBANK BBA0065
CH$LINK: PUBCHEM CID:5283851
CH$LINK: COMPTOX DTXSID10415287

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$SPLASH: splash10-0a4i-3000900010-3ac0351b4625325b357d
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  61.00118 4.0 40
  62.00196 8.9 89
  69.00606 26.9 269
  78.96627 19.8 198
  80.92409 1.4 14
  85.03412 0.7 7
  96.96735 0.7 7
  112.98701 5.4 54
  125.00184 0.7 7
  126.90664 2.4 24
  153.02948 0.8 8
  154.97246 2.3 23
  166.99319 1.1 11
  187.00383 0.9 9
  248.95747 7.5 75
  255.23182 1.2 12
  283.26733 0.9 9
  384.94202 0.8 8
  407.2777 100.0 999
  408.28094 27.9 279
  409.28879 5.0 50
  410.29644 0.5 5
  427.24925 1.1 11
  429.26399 4.7 47
  430.2655 1.3 13
  439.30451 17.9 179
  440.31072 5.3 53
  441.31148 0.8 8
  461.2902 5.0 50
  462.29606 1.4 14
  465.24459 1.8 18
  467.24479 0.7 7
  483.27991 0.8 8
  489.28498 1.0 10
  543.25679 1.6 16
  544.26768 0.5 5
  583.3071 1.5 15
  815.56515 3.6 36
  816.58219 1.8 18
  817.58709 0.5 5
  837.55084 9.0 90
  838.55895 4.9 49
  839.55511 1.8 18
  859.54068 1.0 10
  860.55495 0.5 5
//

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