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MassBank Record: NU000237

3beta-Hydroxy-5alpha-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: NU000237
RECORD_TITLE: 3beta-Hydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V
DATE: 2016.01.19 (Created 2013.02.20)
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$NAME: 3beta-Hydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O3
CH$EXACT_MASS: 376.29775
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4)([H])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$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$LINK: LIPIDBANK BBA0006
CH$LINK: INCHIKEY SMEROWZSTRWXGI-XBESLWPFSA-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$SPLASH: splash10-0cdi-9111000000-21c7737b825fe894e421
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  58.04 2095 9
  59.07 245661 999
  60.08 5664 23
  62.05 92074 374
  69.05 218324 888
  70.05 2757 11
  85.03 63379 258
  89.06 9035 37
  93.07 4345 18
  111.00 3521 14
  113.01 40382 164
  119.01 5980 24
  121.05 3843 16
  123.03 3143 13
  131.01 3626 15
  141.03 5701 23
  143.12 2672 11
  154.99 3283 13
  157.13 5981 24
  171.15 3225 13
  212.08 22154 90
  213.08 2961 12
  221.16 2925 12
  227.20 4823 20
  230.99 2439 10
  233.16 2482 10
  241.22 3106 13
  250.15 3121 13
  253.21 3215 13
  255.23 13840 56
  256.23 2584 11
  280.98 2185 9
  283.26 8516 35
  375.29 77788 316
  376.29 22378 91
  377.30 3452 14
  407.32 6466 26
  751.60 3820 16
//

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