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MassBank Record: MSBNK-Nihon_Univ-NU000467

3a,6b-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: MSBNK-Nihon_Univ-NU000467
RECORD_TITLE: 3a,6b-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$NAME: 3a,6b-Dihydroxy-5b-cholan-24-oic acid
CH$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$LINK: CHEMSPIDER 4446909
CH$LINK: INCHIKEY DGABKXLVXPYZII-PLYQRAMGSA-N
CH$LINK: LIPIDBANK BBA0025
CH$LINK: PUBCHEM CID:5283821

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$SPLASH: splash10-014i-9120000000-6ec2baf52c3aa37ac03c
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  51.19901 0.5914 6
  58.13108 0.2286 2
  59.1666 2.0119 20
  61.13585 0.5892 6
  62.13372 10.216 102
  63.1883 0.2668 3
  65.10929 0.6032 6
  69.12585 100 999
  69.28464 0.2838 3
  69.33512 0.6857 7
  69.68328 0.9607 10
  70.12721 1.3351 13
  73.12934 1.3605 14
  75.12538 0.6277 6
  79.02835 0.2935 3
  81.02273 0.2246 2
  81.09932 0.1822 2
  85.1241 5.6792 57
  87.10174 0.3306 3
  89.11613 0.8225 8
  93.11937 4.6671 47
  94.12056 0.3347 3
  97.04009 0.5614 6
  99.03072 0.1163 1
  99.08321 1.0438 10
  100.07862 0.1992 2
  101.13388 0.1803 2
  107.10656 0.2637 3
  111.03934 0.5767 6
  113.04495 9.2426 92
  114.04824 0.2524 3
  117.10786 0.3641 4
  119.04662 0.4208 4
  121.08146 0.2238 2
  123.06083 0.8245 8
  127.06333 0.2012 2
  129.06087 0.229 2
  131.03435 0.5406 5
  137.06276 0.4785 5
  139.07062 0.404 4
  141.04286 0.2082 2
  143.13714 0.3843 4
  148.14048 0.491 5
  151.07334 0.231 2
  154.99906 1.0758 11
  156.03642 0.2531 3
  157.14678 0.8894 9
  163.13238 0.5383 5
  167.01205 0.4079 4
  169.07029 0.2299 2
  171.15413 0.5944 6
  173.02101 0.3487 3
  181.00572 0.5126 5
  185.12412 0.4172 4
  187.01482 0.2164 2
  193.05235 0.402 4
  199.17621 0.8788 9
  205.16526 2.5308 25
  206.16905 0.4528 5
  212.07723 18.4541 184
  213.08162 2.6143 26
  214.07506 1.0261 10
  215.08081 0.1548 2
  219.17756 1.2478 12
  220.16578 0.375 4
  225.07264 0.2524 3
  227.20467 1.1873 12
  228.20729 0.1882 2
  230.98817 0.401 4
  233.15504 0.4498 4
  235.03273 0.2788 3
  241.21791 0.6167 6
  242.19812 0.2491 2
  247.05077 0.9235 9
  248.9619 0.5464 5
  253.21497 0.255 3
  255.2332 1.7964 18
  256.2343 0.3398 3
  261.02705 0.3007 3
  269.24636 0.2674 3
  280.98258 0.4767 5
  281.24788 0.4002 4
  283.26229 0.5424 5
  301.05875 0.2165 2
  315.03534 0.2258 2
  330.9818 0.4225 4
  336.32947 0.1961 2
  345.05096 0.2822 3
  380.98119 0.4002 4
  389.26829 0.3891 4
  391.28412 8.4165 84
  392.29235 2.6402 26
  393.30085 0.4167 4
  413.27072 0.2635 3
  423.31351 1.6585 17
  424.31723 0.5062 5
  430.98678 0.3896 4
  445.2975 0.3849 4
  480.97978 0.3267 3
  530.99024 0.2802 3
  580.97607 0.197 2
//

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