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MassBank Record: NU000127

12beta-Hydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V

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

ACCESSION: NU000127
RECORD_TITLE: 12beta-Hydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V
DATE: 2016.01.19 (Created 2013.01.28)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY-NC-SA
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.

CH$NAME: 12beta-Hydroxy-5beta-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O3
CH$EXACT_MASS: 376.29775
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)O[H])CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CCCC2)[H]
CH$IUPAC: InChI=1S/C24H40O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18-,19+,20+,21-,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0016
CH$LINK: INCHIKEY OBUOWZOYJNAMCZ-ORVKXXEISA-N

AC$INSTRUMENT: JMS-T100LP, JEOL Ltd.
AC$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: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_GUIDE_PEAK_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: LENS_VOLTAGE -10 V
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: NEBULIZING_GAS N2
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

MS$FOCUSED_ION: PRECURSOR_M/Z 375.29
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9002000000-6386e41f9105ef9c8180
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  59.00 657384 999
  59.06 40826 62
  59.21 3949 6
  59.46 5763 9
  59.50 1618 2
  59.53 4441 7
  60.00 18943 29
  61.00 7399 11
  61.97 2800 4
  68.98 181828 276
  72.99 3778 6
  96.95 4023 6
  100.99 3015 5
  112.97 43896 67
  141.01 3169 5
  154.97 22845 35
  166.99 4941 8
  187.00 3366 5
  212.07 18994 29
  213.08 2567 4
  217.00 3822 6
  232.98 2304 4
  248.96 21184 32
  255.23 6539 10
  283.27 4985 8
  298.94 31396 48
  375.29 158428 241
  376.29 44362 67
  377.30 7455 11
  384.93 6560 10
  391.29 3272 5
  457.29 11843 18
  458.30 3523 5
  511.27 3229 5
  520.91 4007 6
  751.59 13265 20
  752.59 7491 11
//

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