ACCESSION: MSBNK-Nihon_Univ-NU000483
RECORD_TITLE: 3a,6a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -90 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 -90 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0ap0-5110900020-18b73529a35650526a4c
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  59.18134 4.1 41
  61.14861 11.0 110
  62.14744 18.8 188
  64.1173 0.6 6
  69.13735 85.6 855
  70.13968 1.2 12
  73.14059 2.4 24
  79.07952 35.6 356
  80.07647 0.8 8
  81.03404 1.5 15
  85.13539 0.9 9
  89.12527 0.7 7
  93.1197 0.9 9
  97.05244 0.9 9
  113.05196 17.8 178
  125.05434 2.2 22
  126.95665 1.9 19
  153.06137 2.6 26
  155.0017 7.0 70
  167.01649 2.4 24
  187.01575 3.1 31
  221.15801 1.2 12
  226.98206 3.9 39
  248.96096 21.2 212
  250.14485 2.9 29
  255.23408 4.2 42
  283.26117 2.5 25
  311.17312 0.5 5
  384.93725 4.1 41
  407.28035 100.0 999
  408.28493 29.0 290
  409.29574 4.9 49
  410.29493 0.4 4
  411.25658 1.0 10
  421.29176 1.0 10
  425.29819 1.1 11
  429.26389 17.1 171
  430.27145 4.4 44
  431.27749 0.8 8
  439.30765 88.4 883
  440.31317 26.5 265
  441.31783 4.8 48
  442.32638 0.6 6
  443.28386 0.7 7
  465.2491 3.0 30
  466.24896 0.8 8
  467.24919 1.1 11
  475.27966 0.9 9
  483.29035 1.2 12
  489.29082 5.8 58
  490.29477 1.8 18
  511.2682 1.5 15
  520.9227 2.8 28
  543.2653 3.7 37
  544.27166 1.2 12
  565.27562 1.1 11
  583.31445 3.1 31
  584.32405 1.0 10
  815.57367 19.7 197
  816.57955 10.6 106
  817.58353 4.8 48
  837.55172 26.3 263
  838.55345 14.3 143
  839.57242 4.9 49
  840.56519 1.3 13
  859.54269 2.0 20
  860.54339 1.2 12
//