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MassBank Record: NU000499

3a,6b,7b-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: NU000499
RECORD_TITLE: 3a,6b,7b-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -120 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$NAME: 3a,6b,7b-Trihydroxy-5b-cholan-24-oic acid
CH$NAME: beta-Muricholic 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 4446941
CH$LINK: INCHIKEY DKPMWHFRUGMUKF-CRKPLTDNSA-N
CH$LINK: LIPIDBANK BBA0067
CH$LINK: PUBCHEM CID:5283853

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$SPLASH: splash10-0a4i-2000900010-ac593a32314480870db4
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  61.00107 0.8 8
  62.00209 4.8 48
  62.97732 2.3 23
  69.00687 4.6 46
  78.96618 26.4 264
  79.96835 0.8 8
  80.92444 2.4 24
  85.03268 0.8 8
  89.02972 0.8 8
  96.96524 0.7 7
  112.98696 5.5 55
  126.90667 3.4 34
  143.03344 0.6 6
  153.02926 1.4 14
  154.97058 1.9 19
  166.99357 1.8 18
  173.00898 0.6 6
  187.00929 1.0 10
  197.96385 0.6 6
  248.95741 15.2 152
  249.96546 0.8 8
  371.26316 2.8 28
  372.26531 0.8 8
  381.24796 0.9 9
  384.94288 1.6 16
  389.27783 1.8 18
  397.23832 1.5 15
  405.27324 0.7 7
  407.27715 100.0 999
  408.2818 28.1 281
  409.28413 6.1 61
  410.27816 0.9 9
  411.26112 0.6 6
  413.27076 0.9 9
  427.2506 4.6 46
  428.25842 1.3 13
  429.26713 4.3 43
  430.26654 1.0 10
  439.30492 16.8 168
  440.3127 4.9 49
  441.30966 1.1 11
  449.26481 0.7 7
  461.29082 3.8 38
  462.29904 1.1 11
  465.24222 2.1 21
  466.24695 0.6 6
  467.25027 0.8 8
  481.2597 0.8 8
  519.30454 0.6 6
  520.91807 0.7 7
  583.31019 1.5 15
  837.5494 15.9 159
  838.55492 8.6 86
  839.55445 3.1 31
  840.57589 0.8 8
  859.54284 1.9 19
  860.54668 1.0 10
  881.52767 1.0 10
//

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