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MassBank Record: NU000386

2b,3a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V

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

ACCESSION: NU000386
RECORD_TITLE: 2b,3a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V
DATE: 2016.01.19 (Created 2014.12.05)
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$NAME: 2b,3a,7a-Trihydroxy-5b-cholan-24-oic acid
CH$NAME: LMST04010059
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)15-5-6-16-22-17(8-9-23(15,16)2)24(3)12-20(27)18(25)10-14(24)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17+,18+,19-,20+,22+,23-,24+/m1/s1
CH$LINK: CHEMSPIDER 4446935
CH$LINK: INCHIKEY NVTDAUYTNRUBQY-QCICEKRZSA-N
CH$LINK: LIPIDBANK BBA0059
CH$LINK: PUBCHEM CID:5283847
CH$LINK: COMPTOX DTXSID90928188

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$SPLASH: splash10-03fr-9610400000-9f3868715a358ac51bf2
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  59.04782 6.5735 66
  62.02074 12.8799 129
  69.02505 28.369 283
  75.03651 95.1159 950
  75.55265 0.9801 10
  76.03975 2.6877 27
  85.01055 7.8799 79
  89.04349 1.7458 17
  93.05069 2.3799 24
  112.99845 100 999
  113.63186 0.5317 5
  114.00269 2.1376 21
  115.00507 1.0825 11
  121.04026 1.9552 20
  123.0188 1.4999 15
  129.02402 2.1589 22
  162.98479 1.6709 17
  173.00437 1.1185 11
  178.97673 1.3146 13
  212.0727 15.1889 152
  213.07799 2.3295 23
  227.01084 1.8478 18
  255.22994 2.027 20
  407.27795 37.1466 371
  407.77763 4.2145 42
  408.27761 9.8365 98
  409.27849 1.4837 15
  439.30641 24.3521 243
  440.30751 7.1607 72
  441.32212 1.2837 13
  505.2759 3.8726 39
  506.28318 1.17 12
  611.42071 1.915 19
  815.56305 3.0171 30
  816.57311 1.717 17
  837.53634 2.3101 23
  838.52577 1.2893 13
//

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