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MassBank Record: NU000106

3beta-Hydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 V

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

ACCESSION: NU000106
RECORD_TITLE: 3beta-Hydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 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$NAME: 3beta-Hydroxy-5beta-cholan-24-oic acid
CH$NAME: Isolithocholic 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)CCC1(C(C3([H])CC4)([H])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$IUPAC: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1
CH$LINK: CAS 1534-35-6
CH$LINK: KEGG C17658
CH$LINK: LIPIDBANK BBA0004
CH$LINK: INCHIKEY SMEROWZSTRWXGI-WFVDQZAMSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$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$SPLASH: splash10-0a4i-9200100000-1eccc7ccc85886237ff6
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  59.01 1169465 999
  59.29 2582 2
  59.47 44463 38
  59.88 12205 10
  60.00 49343 42
  61.00 11290 10
  61.97 2364 2
  68.98 40793 35
  89.01 6602 6
  91.03 3086 3
  96.95 2797 2
  112.97 217387 186
  113.98 4762 4
  119.02 36432 31
  141.01 39464 34
  156.98 3389 3
  157.12 3169 3
  171.13 2894 2
  194.98 12826 11
  212.07 9979 9
  217.00 4695 4
  223.02 3128 3
  226.98 16921 14
  231.98 4396 4
  248.96 30569 26
  255.23 3111 3
  264.94 2528 2
  298.95 3522 3
  375.29 49288 42
  376.29 14404 12
  384.93 5456 5
  407.32 3489 3
  421.29 4085 3
  435.31 118406 101
  436.31 34768 30
  437.32 5871 5
  457.29 7767 7
  489.29 3061 3
  751.59 13789 12
  752.60 7211 6
//

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