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MassBank Record: NU000549

3a,6b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -150 V; Negative; In-suorce decay

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NU000549
RECORD_TITLE: 3a,6b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -150 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$NAME: 3a,6b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid
CH$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$LINK: CHEMSPIDER 4446987
CH$LINK: INCHIKEY COCMFMBNEAMQMA-VGKGADPCSA-N
CH$LINK: LIPIDBANK BBA0120
CH$LINK: PUBCHEM CID:5283899

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$SPLASH: splash10-00di-1001900010-0b8f3b27314d4fb5e27b
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  61.98101 23.5 235
  79.95324 2.2 22
  80.9117 0.2 2
  96.95673 2.4 24
  98.9491 0.4 4
  126.90514 0.2 2
  146.96747 0.4 4
  183.01293 5.7 57
  184.02098 1.1 11
  185.01095 0.5 5
  217.15958 0.6 6
  309.23623 0.6 6
  311.17232 3.1 31
  312.17991 0.4 4
  313.25938 0.6 6
  325.19712 2.6 26
  326.20549 0.7 7
  329.26841 0.8 8
  331.26643 0.2 2
  339.21835 2.8 28
  340.20931 0.5 5
  341.25223 1.8 18
  342.27283 0.4 4
  343.25708 0.3 3
  347.27208 0.9 9
  359.2622 4.9 49
  360.27425 1.3 13
  361.27189 0.4 4
  367.32395 0.3 3
  369.25302 0.3 3
  370.58158 0.1 1
  377.27694 3.0 30
  378.29109 0.9 9
  379.30152 0.5 5
  385.23939 0.4 4
  386.30171 0.1 1
  387.27194 0.5 5
  388.31542 0.3 3
  405.27641 0.9 9
  421.2703 4.7 47
  422.28886 1.3 13
  423.26721 100.0 999
  423.86435 1.0 10
  424.2787 30.0 300
  425.2876 5.6 56
  428.73211 0.4 4
  439.30805 0.3 3
  445.33582 0.3 3
  455.31324 0.9 9
  456.33428 0.2 2
  457.28517 0.2 2
  459.26008 7.6 76
  460.28505 2.6 26
  461.25345 3.5 35
  463.32257 0.4 4
  481.24271 4.7 47
  482.25427 1.4 14
  483.25861 1.8 18
  484.24215 0.5 5
  486.28222 1.6 16
  487.30557 0.6 6
  488.33558 0.2 2
  508.27347 1.0 10
  758.40669 0.2 2
  847.57164 9.0 90
  848.5982 5.2 52
  849.59557 1.6 16
  851.6188 0.1 1
  869.57808 6.2 62
  870.56511 5.7 57
  883.57488 1.7 17
  884.56722 0.8 8
  885.58096 0.6 6
  886.5661 0.3 3
  927.52434 1.1 11
  928.51182 0.9 9
  929.55282 0.6 6
//

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