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MassBank Record: NU000448

3b,4b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V

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

ACCESSION: NU000448
RECORD_TITLE: 3b,4b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V
DATE: 2016.01.19 (Created 2015.02.03)
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

CH$NAME: 3b,4b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C24H40O6
CH$EXACT_MASS: 424.28249
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-20(28)29)13-5-6-14-21-15(11-19(27)24(13,14)3)23(2)9-8-17(25)22(30)16(23)10-18(21)26/h12-19,21-22,25-27,30H,4-11H2,1-3H3,(H,28,29)/t12-,13-,14+,15+,16-,17+,18-,19+,21+,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446984
CH$LINK: INCHIKEY WGGZRKVUOFMQHM-VCELIZGUSA-N
CH$LINK: LIPIDBANK BBA0116
CH$LINK: PUBCHEM CID:5283896

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$SPLASH: splash10-00di-0004900020-aa73f91d0e4e79d9e505
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  265.14962 3.2225 32
  282.10058 1.1639 12
  297.15385 8.3857 84
  298.16046 1.6584 17
  311.16206 21.9018 219
  312.17127 3.0104 30
  313.16126 2.4251 24
  325.18459 20.2415 202
  326.18434 4.1003 41
  327.18562 1.6617 17
  336.17976 3.3422 33
  337.20707 1.0552 11
  339.20128 13.4807 135
  340.20059 2.6267 26
  341.20137 1.3415 13
  349.20544 1.5476 15
  353.21459 1.455 15
  355.2444 0.3965 4
  377.23469 0.4283 4
  381.24006 0.8946 9
  393.7221 0.896 9
  408.35597 0.6816 7
  423.26897 100 999
  424.27591 34.8261 348
  425.2719 6.0813 61
  429.29196 0.9692 10
  440.00566 1.016 10
  459.24917 11.4597 114
  460.26009 2.6222 26
  461.25946 2.3304 23
  463.26145 0.7477 7
  465.11524 0.1055 1
  486.27101 1.2608 13
  507.28651 1.063 11
  656.17247 1.3641 14
  661.98229 0.7806 8
  842.49556 0.6966 7
  847.56653 26.1303 261
  848.57911 14.9805 150
  857.30538 0.6307 6
  869.58325 3.7843 38
  905.50349 1.8059 18
//

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