ACCESSION: MSBNK-Nihon_Univ-NU000484
RECORD_TITLE: 3a,6a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -120 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 -120 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-052r-1010900020-b1f4101e7ad30a7b2fdb
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  59.18039 0.8 8
  61.14809 2.1 21
  62.14753 8.5 85
  63.12061 2.4 24
  69.1376 10.9 109
  73.14129 0.7 7
  79.07929 34.4 344
  80.07538 1.0 10
  81.03466 1.8 18
  89.12648 0.8 8
  97.04795 1.3 13
  113.0526 9.3 93
  126.95663 3.0 30
  153.06019 2.1 21
  155.00248 3.0 30
  167.01685 2.3 23
  183.03197 0.7 7
  187.01374 1.8 18
  199.0284 0.6 6
  210.99242 0.5 5
  226.98141 3.8 38
  248.96062 28.7 287
  249.96788 2.3 23
  250.96748 0.6 6
  255.2345 0.9 9
  283.26123 0.6 6
  325.20019 0.7 7
  371.27015 0.6 6
  384.93679 7.7 77
  385.94593 0.6 6
  389.27305 5.7 57
  390.27842 1.6 16
  391.28641 0.5 5
  405.2682 1.4 14
  407.28061 100.0 999
  408.28538 29.1 291
  409.29543 5.1 51
  410.30105 0.3 3
  411.25388 9.0 90
  412.26481 2.7 27
  413.26932 0.7 7
  415.25467 0.2 2
  421.30456 3.1 31
  422.30668 1.0 10
  423.29661 0.5 5
  425.29855 1.3 13
  429.26433 16.8 168
  430.27385 4.2 42
  431.27823 0.9 9
  439.30796 84.0 839
  440.31369 25.2 252
  441.31827 4.1 41
  442.32358 0.6 6
  443.28988 3.4 34
  444.28831 1.0 10
  451.29402 0.5 5
  456.23183 0.4 4
  465.25224 3.1 31
  466.25079 0.8 8
  467.24939 1.2 12
  483.28623 1.7 17
  489.28731 1.6 16
  490.29714 0.4 4
  492.25498 0.7 7
  519.3042 0.6 6
  520.92267 6.7 67
  521.93106 0.7 7
  543.26424 1.6 16
  544.27328 0.6 6
  565.27597 0.8 8
  583.31571 2.5 25
  584.31767 0.7 7
  656.90387 1.1 11
  815.58311 4.1 41
  816.59073 2.0 20
  817.57464 0.7 7
  837.55078 35.1 351
  838.55493 19.2 192
  839.57003 6.5 65
  840.5643 2.1 21
  859.53729 2.7 27
  860.53203 1.3 13
  861.54454 0.4 4
  881.52576 1.1 11
  895.51681 0.6 6
  941.54858 0.4 4
//