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MassBank Record: NU000246

7beta-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: NU000246
RECORD_TITLE: 7beta-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$NAME: 7beta-Hydroxy-5alpha-cholan-24-oic acid
CH$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$LINK: LIPIDBANK BBA0014
CH$LINK: INCHIKEY JVMCMMXFADJQKU-IOYWVCIASA-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$SPLASH: splash10-08i0-9704000000-bae8e6275a42c2610d89
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  51.09 3043 6
  59.07 377985 704
  59.22 1359 3
  60.08 8639 16
  62.05 35260 66
  69.05 112681 210
  75.06 112811 210
  76.06 2952 5
  85.03 24897 46
  89.06 15993 30
  113.01 536454 999
  113.21 2258 4
  113.66 2455 5
  114.01 11867 22
  115.01 3115 6
  121.05 4336 8
  141.03 4708 9
  157.13 3485 6
  162.99 4719 9
  178.98 14112 26
  194.99 5391 10
  212.08 10329 19
  226.98 20304 38
  228.97 4092 8
  244.99 3274 6
  248.96 22055 41
  255.23 6283 12
  283.26 4908 9
  302.05 3199 6
  375.29 199023 371
  376.29 55399 103
  377.30 8821 16
  391.28 44530 83
  392.29 13111 24
  407.32 16005 30
  408.32 4750 9
  422.29 3749 7
  435.32 6200 12
  457.29 4732 9
  473.29 3692 7
  489.28 13252 25
  490.29 4181 8
  499.16 6922 13
  751.59 29630 55
  752.60 15930 30
  753.60 5020 9
  767.59 8621 16
  768.59 4757 9
//

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