ACCESSION: MSBNK-Nihon_Univ-NU000485
RECORD_TITLE: 3a,6a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -150 V; Negative; In-suorce decay
DATE: 2016.01.07
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$NAME: 3a,6a,7a-Trihydroxy-5b-cholan-24-oic acid
CH$NAME: Hyocholic acid
CH$NAME: Gamma-Muricholic acid
CH$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$LINK: CHEMSPIDER 83777
CH$LINK: INCHIKEY DKPMWHFRUGMUKF-KWXDGCAGSA-N
CH$LINK: LIPIDBANK BBA0064
CH$LINK: PUBCHEM CID:92805

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$SPLASH: splash10-0a4r-0001910000-057e298551e821d5d9b9
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  63.12025 28.7 287
  63.61325 1.1 11
  80.65324 0.7 7
  126.95564 5.8 58
  167.0169 8.7 87
  226.98234 14.3 143
  249.96324 5.1 51
  250.96654 0.7 7
  329.25338 1.4 14
  353.2433 0.6 6
  381.24463 1.8 18
  384.93637 27.4 274
  385.94595 2.4 24
  387.25473 2.0 20
  389.27476 11.7 117
  390.28195 3.4 34
  391.26702 1.8 18
  407.28083 100.0 999
  408.28564 28.5 285
  409.29495 6.5 65
  411.25281 26.2 262
  412.26376 7.4 74
  413.26969 1.6 16
  421.30097 5.5 55
  425.28417 2.0 20
  426.28203 0.9 9
  430.27158 11.2 112
  431.27132 2.5 25
  439.30973 82.9 828
  440.31719 23.9 239
  443.28624 9.2 92
  444.29507 2.8 28
  449.25654 0.4 4
  483.27862 3.8 38
  519.29561 1.0 10
  520.91875 25.3 253
  521.93474 3.4 34
  522.92521 1.3 13
  527.24849 1.2 12
  557.26129 0.2 2
  559.2894 0.8 8
  560.97488 1.1 11
  574.93427 0.7 7
  584.31901 1.3 13
  656.90458 3.9 39
  659.28659 1.3 13
  794.24658 0.9 9
  817.64128 1.8 18
  839.56956 15.7 157
  840.56511 4.2 42
  850.40476 0.6 6
  913.5743 0.3 3
//