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MassBank Record: NU000541

3a,6a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -30 V; Negative; In-suorce decay

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

ACCESSION: NU000541
RECORD_TITLE: 3a,6a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -30 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 -30 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-00dj-1000911060-024ba14334ea40a3f6cc
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  75.00104 17.7 177
  89.54081 0.5 5
  90.02289 2.4 24
  98.94575 5.2 52
  294.93215 1.8 18
  313.24441 1.4 14
  314.3008 0.9 9
  396.78784 1.7 17
  405.30437 1.2 12
  407.29785 3.8 38
  408.29974 0.9 9
  415.29611 1.4 14
  423.26762 100.0 999
  425.29394 6.0 60
  437.2958 1.7 17
  439.31958 0.7 7
  447.29603 1.6 16
  447.69561 0.9 9
  459.25495 30.4 304
  469.29712 7.9 79
  470.29356 2.3 23
  474.40297 2.8 28
  481.26123 1.2 12
  483.30809 5.3 53
  487.29036 1.1 11
  495.34513 2.4 24
  497.33461 1.2 12
  500.30819 1.6 16
  513.31154 15.2 152
  514.32291 5.3 53
  523.38391 1.5 15
  527.35293 1.4 14
  537.30068 2.0 20
  549.42435 1.1 11
  581.44708 1.0 10
  628.4638 1.0 10
  635.4353 10.3 103
  635.93311 6.9 69
  641.47388 1.2 12
  655.96246 1.6 16
  656.96722 2.0 20
  679.53274 2.3 23
  680.5426 1.0 10
  800.78428 1.9 19
  831.58915 5.2 52
  832.58443 2.5 25
  847.55905 71.7 716
  849.57795 13.5 135
  861.59195 1.9 19
  869.58049 5.9 59
  870.57804 3.5 35
  877.72708 1.2 12
  881.67251 1.4 14
  883.57166 5.7 57
  885.55967 2.6 26
  899.64299 1.2 12
  907.5655 1.2 12
  931.76768 0.9 9
  949.57079 0.8 8
//

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