ACCESSION: MSBNK-Nihon_Univ-NU000510
RECORD_TITLE: 3b,6a,7b-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -150 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 -150 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0a4i-3101900020-a229788ddc930631d939
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  62.27271 0.6 6
  67.43583 7.6 76
  77.63901 52.0 519
  79.64165 7.2 72
  81.72271 1.3 13
  87.87003 2.3 23
  91.89748 4.3 43
  126.37376 7.6 76
  152.7385 4.2 42
  154.69316 4.8 48
  166.79063 5.5 55
  172.78667 0.8 8
  197.89226 1.5 15
  198.95055 1.3 13
  232.98764 7.2 72
  249.98539 3.2 32
  344.13158 1.9 19
  345.13231 0.2 2
  353.02621 1.6 16
  368.9901 5.3 53
  384.96104 7.9 79
  385.97768 0.8 8
  390.30331 0.7 7
  395.24333 11.5 115
  396.25177 2.8 28
  397.25866 1.4 14
  405.29027 4.9 49
  406.29409 1.3 13
  407.29801 100.0 999
  408.30223 30.1 301
  409.3142 5.8 58
  410.30193 0.8 8
  411.29413 0.6 6
  412.31737 0.3 3
  413.31008 0.8 8
  419.30634 1.2 12
  427.2764 2.8 28
  439.33131 13.3 133
  440.33834 4.1 41
  441.33017 0.9 9
  443.29353 1.8 18
  445.32327 1.1 11
  447.28574 0.6 6
  449.28979 2.5 25
  457.30214 1.1 11
  459.31146 1.7 17
  466.27224 4.0 40
  467.26649 5.9 59
  468.26941 1.3 13
  469.28361 0.7 7
  489.30637 1.1 11
  491.30325 0.3 3
  504.98128 1.5 15
  507.27652 0.6 6
  520.95375 4.3 43
  523.27377 0.7 7
  526.21874 0.6 6
  656.937 0.7 7
  821.52989 6.5 65
  822.53626 5.6 56
  824.58819 0.8 8
  838.49754 19.2 192
  839.50849 6.9 69
  840.50551 1.6 16
  842.55011 0.4 4
  843.5108 1.4 14
  844.5331 0.5 5
  859.46734 2.1 21
  860.48138 1.2 12
  881.48655 1.5 15
  895.44609 1.7 17
//