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MassBank Record: NU000472

3b,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: NU000472
RECORD_TITLE: 3b,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$NAME: 3b,6a-Dihydroxy-5b-cholan-24-oic acid
CH$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$LINK: CHEMSPIDER 4446910
CH$LINK: INCHIKEY DGABKXLVXPYZII-MMTMODRTSA-N
CH$LINK: LIPIDBANK BBA0026
CH$LINK: COMPTOX DTXSID50415286

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$SPLASH: splash10-014i-9210000000-0df6fe5fc2f50c440a22
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  51.1993 0.949 9
  59.16737 0.2583 3
  61.13589 1.8315 18
  62.13431 3.0324 30
  63.18902 0.2237 2
  69.1288 100 999
  69.33934 1.0226 10
  69.64362 1.8851 19
  70.12704 1.9026 19
  73.12878 2.4058 24
  79.06833 0.7747 8
  85.12444 0.9638 10
  89.11564 0.2092 2
  93.11946 0.4089 4
  99.0838 0.1215 1
  111.04371 0.1283 1
  113.04442 15.1897 152
  114.04808 0.3514 4
  125.04806 0.512 5
  153.05739 0.6144 6
  154.99731 9.2116 92
  156.0027 0.2022 2
  157.14559 0.1353 1
  167.01139 2.1328 21
  187.00929 1.6905 17
  199.02625 0.1972 2
  205.16635 0.1871 2
  212.07727 2.0023 20
  213.08186 0.3074 3
  227.20432 0.2902 3
  241.21823 0.1707 2
  248.95852 8.3351 83
  249.96431 0.3861 4
  255.23353 0.7329 7
  256.2359 0.1054 1
  283.26234 0.358 4
  290.948 0.3031 3
  302.97024 0.2335 2
  384.93564 1.7267 17
  391.28342 7.8807 79
  392.28976 2.3595 24
  393.29989 0.3948 4
  413.27336 0.2014 2
  423.31584 0.6364 6
  424.31793 0.2106 2
  438.94678 0.4324 4
  445.29734 0.3452 3
  489.28625 0.225 2
  520.9104 3.2022 32
  521.91615 0.3318 3
  527.26588 0.6438 6
  528.26918 0.1921 2
  574.92427 0.3971 4
  656.8875 1.2109 12
  663.24391 0.1648 2
  677.54367 0.1932 2
  710.90492 0.2763 3
  783.59097 0.2209 2
  792.86085 0.7267 7
  928.83698 0.2426 2
//

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