ACCESSION: MSBNK-Nihon_Univ-NU000498
RECORD_TITLE: 3a,6b,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$NAME: 3a,6b,7b-Trihydroxy-5b-cholan-24-oic acid
CH$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 -90 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0a4i-3000900010-e72b7643fb021e483109
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  61.00116 4.0 40
  62.00199 8.9 89
  69.006 26.2 262
  78.96637 19.0 190
  80.92384 1.4 14
  85.034 0.7 7
  112.9873 5.3 53
  126.90668 2.3 23
  154.9731 2.3 23
  166.99424 1.1 11
  187.00505 0.9 9
  248.958 7.2 72
  255.23467 1.2 12
  283.26794 0.8 8
  384.93979 0.8 8
  407.27782 100.0 999
  408.28138 27.9 279
  409.28875 5.0 50
  410.29726 0.7 7
  427.24925 1.0 10
  429.26521 4.5 45
  430.26758 1.3 13
  439.30473 18.0 180
  440.31288 5.4 54
  441.31773 0.8 8
  461.2904 4.7 47
  462.29904 1.4 14
  465.24448 1.8 18
  467.2481 0.7 7
  489.28821 0.9 9
  543.25754 1.6 16
  544.26947 0.5 5
  583.31141 1.5 15
  815.56929 3.7 37
  816.57928 2.0 20
  817.59448 0.7 7
  837.5511 9.1 91
  838.55677 5.0 50
  839.55668 1.8 18
  859.55197 1.0 10
  860.55612 0.6 6
//