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MassBank Record: NU000462

3a,6a-Dihydroxy-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: NU000462
RECORD_TITLE: 3a,6a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V
DATE: 2016.01.19 (Created 2015.02.04)
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$NAME: 3a,6a-Dihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446908
CH$LINK: INCHIKEY DGABKXLVXPYZII-SIBKNCMHSA-N
CH$LINK: LIPIDBANK BBA0024
CH$LINK: PUBCHEM CID:5283820

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$SPLASH: splash10-014i-9100000000-f9b18d5a5d1db2f8d606
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  50.96339 0.8275 8
  58.96003 0.8085 8
  60.9337 0.7997 8
  61.93506 6.6021 66
  62.99267 0.2235 2
  64.91916 0.189 2
  68.9481 100 999
  69.10711 0.3252 3
  69.1581 0.1958 2
  69.18226 0.117 1
  69.4446 0.9232 9
  69.95205 1.4508 14
  72.9618 1.3882 14
  74.96412 0.2238 2
  78.87678 0.4477 4
  80.87548 0.3545 4
  84.98762 3.5268 35
  88.98764 0.1858 2
  92.99996 0.7749 8
  96.92853 0.2222 2
  98.97508 0.2265 2
  110.95265 0.2457 2
  112.96038 8.3198 83
  113.96501 0.1956 2
  117.03289 0.1847 2
  118.97007 0.2426 2
  122.99176 0.3123 3
  130.97364 0.2066 2
  137.01084 0.159 2
  139.01902 0.1838 2
  154.961 2.288 23
  157.1127 0.1821 2
  166.98473 0.6258 6
  180.98272 0.2235 2
  186.99274 0.5008 5
  193.03799 0.2404 2
  205.15438 0.2986 3
  212.07003 3.3008 33
  213.0728 0.4753 5
  214.0692 0.1748 2
  227.19628 0.2716 3
  247.05059 0.5274 5
  248.95798 1.3002 13
  255.23301 0.6129 6
  283.26585 0.1912 2
  330.99483 0.2036 2
  391.28272 2.6598 27
  392.2892 0.8235 8
  413.26852 0.2944 3
  423.31211 0.6438 6
  424.31351 0.1969 2
//

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