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MassBank Record: NU000468

3a,6b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V

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

ACCESSION: NU000468
RECORD_TITLE: 3a,6b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 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 -90 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0006-4019200000-0fd6ce538b17bb3ef8d6
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  61.13128 1.9517 19
  62.13377 19.2753 193
  64.10381 3.6585 37
  65.10932 5.1187 51
  69.12548 20.6303 206
  79.06867 1.1952 12
  80.06611 0.9526 10
  81.02315 0.7487 7
  85.12472 2.6206 26
  93.11942 5.8661 59
  97.04077 1.3228 13
  99.08362 1.1597 12
  113.0456 2.6726 27
  136.08002 1.0356 10
  141.03475 3.6765 37
  146.12661 0.8625 9
  148.14037 1.1693 12
  156.0356 1.1014 11
  173.01963 0.6161 6
  205.16577 3.7257 37
  206.1688 0.7222 7
  212.07767 9.6446 96
  213.08111 1.4815 15
  219.17892 2.205 22
  220.16559 0.6599 7
  227.20552 1.411 14
  241.22 1.061 11
  247.05108 0.8386 8
  248.96061 1.1961 12
  255.2342 4.3222 43
  281.24956 0.7482 7
  283.26248 1.399 14
  389.27028 3.6244 36
  390.27991 0.9561 10
  391.28377 100 999
  392.2881 28.4451 284
  393.296 4.8142 48
  394.29819 0.5333 5
  413.26929 5.1668 52
  414.27403 1.5284 15
  421.30215 0.9783 10
  423.3118 17.3596 173
  424.31575 5.3492 53
  425.32994 0.9114 9
  445.29558 5.0795 51
  446.30681 1.5914 16
  459.278 1.0102 10
  467.28299 1.6451 16
  521.29058 1.1566 12
  783.58817 1.8633 19
  784.58764 1.076 11
  805.56628 1.7544 18
  806.57066 0.8778 9
//

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