MassBank Record: MSBNK-Nihon_Univ-NU000666
ACCESSION: MSBNK-Nihon_Univ-NU000666
RECORD_TITLE: 12-Oxo-5b-cholan-24-ic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -30 V
DATE: 2018.03.01
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
COPYRIGHT: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: BA-114-30. In-source decay
COMMENT: 1 microL of the bile acid in MeOH solution was flow injected. Sampling interval was 1 Hz.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 17HP8021 (2017) to the MassBank database committee of the Mass Spectrometry Society of Japan.
CH$NAME: 12-Oxo-5b-cholan-24-ic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C24H38O3
CH$EXACT_MASS: 374.28210
CH$SMILES: CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCCC4)C)C
CH$IUPAC: InChI=1S/C24H38O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h15-20H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18-,19+,20+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER
4446999
CH$LINK: INCHIKEY
RVGVSOKFBAOUCH-LDTZHDHYSA-N
CH$LINK: LIPIDBANK
BBA0132
CH$LINK: PUBCHEM
CID:5283911
AC$INSTRUMENT: JMS-T100LP, JEOL
AC$INSTRUMENT_TYPE: LC-ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000
PK$SPLASH: splash10-03dr-9501200100-e27dd01e1bdf345c97f9
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
59.01 7 70
61.98 29 294
68.99 35 347
75.00 8 83
87.00 6 57
89.02 75 749
90.02 3 30
112.98 100 999
212.08 4 43
248.97 2 21
373.28 10 101
375.29 10 96
376.31 3 25
409.26 2 21
411.27 14 142
412.29 4 39
413.27 4 41
419.27 3 26
463.31 2 23
465.32 8 78
466.33 2 23
489.29 6 63
747.57 2 21
749.57 5 49
750.59 3 28
751.61 6 56
752.62 5 46
//
system version 2.2.8-SNAPSHOT