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MassBank Record: NU000567

3a,6b-Dihydroxy-5a-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -60 V; Negative; In-suorce decay

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

ACCESSION: NU000567
RECORD_TITLE: 3a,6b-Dihydroxy-5a-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -60 V; Negative; In-suorce decay
DATE: 2016.03.20
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
COMMENT: In-suorce decay

CH$NAME: 3a,6b-Dihydroxy-5a-cholan-24-oic acid
CH$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$LINK: CHEMSPIDER 4446913
CH$LINK: INCHIKEY DGABKXLVXPYZII-COEWOFGRSA-N
CH$LINK: LIPIDBANK BBA0029

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$SPLASH: splash10-001i-2022200920-4bc1ab51ef38da84e214
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  68.99637 29.3 293
  89.02721 22.4 224
  212.10878 13.0 130
  213.08271 1.0 10
  255.28114 9.8 98
  263.98833 2.1 21
  269.28007 1.4 14
  271.47146 0.4 4
  281.29373 6.4 64
  283.28333 1.9 19
  293.20373 0.9 9
  325.25009 3.8 38
  392.33088 41.0 410
  393.39555 8.5 85
  418.91532 1.7 17
  424.35934 2.2 22
  427.3396 6.2 62
  430.97425 0.6 6
  434.78998 2.7 27
  443.21684 3.1 31
  446.79428 2.5 25
  449.30678 4.5 45
  451.33951 2.8 28
  459.33987 3.6 36
  460.36639 1.4 14
  476.33397 3.9 39
  477.27512 0.9 9
  479.24124 1.9 19
  481.39286 1.3 13
  503.3796 9.3 93
  505.91314 2.7 27
  619.65937 3.9 39
  623.48337 1.8 18
  637.2952 1.5 15
  646.01836 4.2 42
  647.63461 2.0 20
  650.68504 1.5 15
  695.80393 2.5 25
  740.44888 1.9 19
  757.25587 3.7 37
  771.34708 2.1 21
  774.27607 1.9 19
  783.61669 100.0 999
  784.63933 50.5 504
  792.33382 2.4 24
  794.88489 1.3 13
  805.65541 13.0 130
  806.67596 7.9 79
  815.85347 8.3 83
  820.25876 2.6 26
  824.74265 2.3 23
  829.57167 4.4 44
  839.91915 1.9 19
  864.21821 3.7 37
  895.91746 2.3 23
  919.12319 5.3 53
  980.9127 2.4 24
  995.16334 1.4 14
//

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