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MassBank Record: NU000233

3alpha-Hydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -90 V

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

ACCESSION: NU000233
RECORD_TITLE: 3alpha-Hydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -90 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$NAME: 3alpha-Hydroxy-5alpha-cholan-24-oic acid
CH$NAME: Allolithocholic 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 BBA0005
CH$LINK: INCHIKEY SMEROWZSTRWXGI-NWFSOSCSSA-N
CH$LINK: COMPTOX DTXSID90415285

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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$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$SPLASH: splash10-01t9-9038000000-63dab64ac1cc2d122cd6
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  58.03 11927 70
  59.07 9762 57
  61.04 2724 16
  62.04 150691 882
  69.04 36265 212
  80.00 14018 82
  81.00 5538 32
  85.03 19302 113
  87.04 3069 18
  93.06 3173 19
  95.98 4025 24
  96.99 4171 24
  98.98 2499 15
  111.00 7042 41
  113.01 4629 27
  144.97 8914 52
  149.02 3020 18
  212.07 3577 21
  227.20 5012 29
  233.15 2494 15
  241.21 3847 23
  253.21 3244 19
  255.22 15417 90
  256.23 2727 16
  265.14 4222 25
  269.24 2881 17
  281.24 3478 20
  283.25 10893 64
  293.17 2543 15
  298.93 36625 214
  311.16 3573 21
  325.17 4082 24
  336.32 2462 14
  339.19 2921 17
  375.28 170704 999
  376.28 48609 284
  377.29 7681 45
  407.30 13074 77
  408.31 3687 22
  457.28 2646 15
  751.57 4526 26
  830.93 6380 37
  880.91 8999 53
//

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