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MassBank Record: NU000547

3a,6b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -60 V; Negative; In-suorce decay

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

ACCESSION: NU000547
RECORD_TITLE: 3a,6b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -60 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 -60 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-03di-9000700040-b95bc60447907810ad04
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  59.00787 1.7 17
  61.98009 100.0 999
  68.98823 18.0 180
  89.01789 11.6 116
  93.03963 0.7 7
  96.96033 1.0 10
  98.94733 0.9 9
  110.98165 0.6 6
  112.9853 2.3 23
  128.03159 2.6 26
  207.07763 0.6 6
  227.19832 1.3 13
  239.07717 0.5 5
  250.15575 0.5 5
  253.21322 0.8 8
  255.24057 2.8 28
  265.15723 0.9 9
  281.24846 0.8 8
  283.27056 1.5 15
  293.18691 0.6 6
  297.17328 1.1 11
  311.16939 5.2 52
  312.17265 0.9 9
  313.1974 0.4 4
  325.19292 3.5 35
  326.20339 0.9 9
  339.21402 3.2 32
  340.21211 0.6 6
  423.27006 32.5 325
  424.28412 10.3 103
  425.30181 2.2 22
  455.31808 0.4 4
  459.24973 36.0 360
  460.26525 10.0 100
  461.24854 11.7 117
  462.26344 2.9 29
  465.45059 0.2 2
  481.24546 1.6 16
  482.28162 0.3 3
  483.26279 0.6 6
  486.28369 1.7 17
  487.30509 0.4 4
  508.26913 0.8 8
  513.31638 1.3 13
  514.35794 0.5 5
  552.34187 0.8 8
  553.35668 0.3 3
  845.56609 0.8 8
  846.56948 0.4 4
  847.56118 29.5 295
  848.5815 16.3 163
  849.58228 6.2 62
  852.68875 0.2 2
  869.58724 1.9 19
  870.59217 1.2 12
  871.57707 0.5 5
  883.56807 4.8 48
  884.56208 2.9 29
  885.55849 4.7 47
  887.58712 0.4 4
  905.56583 0.9 9
  906.56601 0.7 7
  907.55208 0.7 7
//

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