ACCESSION: MSBNK-Nihon_Univ-NU000544
RECORD_TITLE: 3a,6a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -120 V; Negative; In-suorce decay
DATE: 2016.01.15
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$NAME: 3a,6a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C₂₄H₄₀O₆
CH$EXACT_MASS: 424.28249
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)O)C
CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446985
CH$LINK: INCHIKEY COCMFMBNEAMQMA-NQTCFNIESA-N
CH$LINK: LIPIDBANK BBA0118
CH$LINK: PUBCHEM CID:5283897

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$SPLASH: splash10-00di-0001900010-150f03a28542b01be261
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  57.99909 1.8 18
  61.98153 4.9 49
  78.91702 0.4 4
  79.95305 1.4 14
  80.91378 0.3 3
  82.95025 1.2 12
  96.9573 0.8 8
  98.94606 0.8 8
  311.2309 0.4 4
  313.2554 2.8 28
  314.26464 0.5 5
  325.24799 0.5 5
  331.27197 0.8 8
  341.25476 1.4 14
  343.27161 0.7 7
  345.28614 1.9 19
  346.28548 0.5 5
  359.26184 2.6 26
  360.27897 0.5 5
  361.27406 0.9 9
  377.28921 0.6 6
  379.29561 2.1 21
  380.30036 0.5 5
  387.26648 0.6 6
  393.31645 0.5 5
  405.27298 2.1 21
  406.27062 0.5 5
  407.28949 2.8 28
  408.29597 0.9 9
  421.2693 1.9 19
  422.29062 0.5 5
  423.26603 100.0 999
  424.27386 31.3 313
  425.28161 7.8 78
  427.26155 0.1 1
  437.2921 0.9 9
  439.29132 0.3 3
  455.31097 1.6 16
  456.3199 0.5 5
  459.25948 3.3 33
  460.28432 0.9 9
  461.25392 0.8 8
  481.24337 1.3 13
  483.26756 0.4 4
  486.28591 0.4 4
  847.56877 6.2 62
  848.59393 3.7 37
  849.59477 1.4 14
  850.61444 0.4 4
  869.56019 6.8 68
  870.55616 3.7 37
  871.5667 1.8 18
  872.58627 0.5 5
  883.57691 0.4 4
//