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MassBank Record: NU000241

7alpha-Hydroxy-5alpha-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: NU000241
RECORD_TITLE: 7alpha-Hydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -30 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$NAME: 7alpha-Hydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O3
CH$EXACT_MASS: 376.29775
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4)([H])C(O)CC(C3(C)2)([H])CCCC2)[H]
CH$IUPAC: InChI=1S/C24H40O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-20,22,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0013
CH$LINK: INCHIKEY JVMCMMXFADJQKU-HELGRDCBSA-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$SPLASH: splash10-0a6r-9202100000-a2ec70c417d227288ba8
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  51.09 3734 8
  59.08 446214 999
  59.22 1871 4
  60.08 11403 26
  61.08 3262 7
  62.05 46739 105
  69.05 30730 69
  75.06 169441 379
  76.06 4560 10
  85.03 29607 66
  89.06 18093 41
  113.01 168247 377
  114.01 3432 8
  119.01 2847 6
  121.05 5497 12
  123.03 2325 5
  141.03 7291 16
  145.00 2163 5
  157.13 5294 12
  162.99 5608 13
  178.98 15068 34
  195.00 4990 11
  212.08 17786 40
  213.08 2198 5
  227.20 2334 5
  228.98 4272 10
  244.99 2725 6
  250.14 2381 5
  255.23 8341 19
  283.26 4318 10
  325.19 3321 7
  375.29 127288 285
  376.29 35600 80
  377.30 5709 13
  407.31 53092 119
  408.32 15571 35
  409.32 2591 6
  411.27 3018 7
  421.29 3715 8
  422.29 5939 13
  435.31 17555 39
  436.32 5639 13
  445.19 4165 9
  457.29 5838 13
  473.29 4457 10
  485.28 2914 7
  489.28 9050 20
  490.29 2946 7
  499.16 2438 5
  751.59 31467 70
  752.59 16772 38
  753.60 5234 12
  773.57 4918 11
  774.57 2852 6
//

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