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MassBank Record: NU000417

3a,4b,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; Orifice voltage -60 V

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

ACCESSION: NU000417
RECORD_TITLE: 3a,4b,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; Orifice voltage -60 V
DATE: 2016.01.19 (Created 2015.01.27)
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$NAME: 3a,4b,7a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H]([C@@H]4O)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14-,15+,16+,17-,18-,19-,21+,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 169312
CH$LINK: INCHIKEY AIHWGPJJINPTRP-GYNBETSRSA-N
CH$LINK: LIPIDBANK BBA0060
CH$LINK: PUBCHEM CID:195223

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$SPLASH: splash10-014i-9100100000-6e00a15b7412703252b3
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  51.25478 0.8917 9
  59.2239 0.3576 4
  61.19223 0.524 5
  62.19008 4.6302 46
  69.17936 100 999
  69.33698 0.3425 3
  69.38902 0.7006 7
  69.73964 0.9702 10
  70.18059 1.3984 14
  73.18189 0.5351 5
  79.12 3.124 31
  81.07391 0.1231 1
  85.17482 0.5108 5
  87.14015 0.2984 3
  89.1655 0.72 7
  93.17145 0.2084 2
  97.08887 0.604 6
  99.13031 0.8326 8
  111.08557 0.2194 2
  113.08821 8.6747 87
  114.09262 0.182 2
  125.09023 1.5768 16
  153.09575 1.419 14
  155.03613 1.4553 15
  157.18573 0.1975 2
  167.04915 0.3753 4
  181.02636 0.3502 3
  187.04466 0.3316 3
  199.21163 0.2469 2
  201.00778 0.2051 2
  212.10897 2.2643 23
  213.11213 0.3182 3
  221.05256 0.2138 2
  227.22894 0.5736 6
  241.24634 0.2882 3
  248.98774 0.927 9
  253.24004 0.2823 3
  255.25749 1.1089 11
  256.26256 0.1829 2
  268.98134 0.2045 2
  281.26866 0.2669 3
  283.28706 0.3661 4
  297.1718 0.3081 3
  311.18133 0.6414 6
  325.20133 0.5832 6
  339.21505 0.4116 4
  362.95753 0.2958 3
  407.278 8.9483 89
  408.28654 2.6626 27
  409.28453 0.4302 4
  429.26565 0.5627 6
  439.2996 2.7647 28
  440.31553 0.788 8
  453.28632 0.5136 5
  475.25974 1.3782 14
  476.26744 0.4264 4
  497.24513 0.295 3
  543.24253 0.424 4
  815.54473 0.6387 6
  816.53285 0.3779 4
  837.531 0.4379 4
  838.52227 0.2329 2
//

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