ACCESSION: MSBNK-PFOS_research_group-FFF00011
RECORD_TITLE: Coprostanol; LC-APPI-QQ; MS2; CE:40 V; [M-H2O+H]+
DATE: 2016.01.19 (Created 2011.01.18, modified 2011.06.20)
AUTHORS: Atsushi Yamamoto, PFOS.jp
LICENSE: CC BY-SA
COPYRIGHT: PFOS.jp
COMMENT: Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.
CH$NAME: Coprostanol
CH$COMPOUND_CLASS: Natural Product; Sterol
CH$FORMULA: C27H48O
CH$EXACT_MASS: 388.37052
CH$SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)O)C2)C1
CH$IUPAC: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m1/s1
CH$LINK: CAS
360-68-9
CH$LINK: LIPIDBANK
SST9060
CH$LINK: INCHIKEY
QYIXCDOBOSTCEI-WXXXDBQUSA-N
AC$INSTRUMENT: API2000, Applied
AC$INSTRUMENT_TYPE: LC-APPI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: RETENTION_TIME 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 81.199997
MS$FOCUSED_ION: PRECURSOR_M/Z 371.466000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0532-9700000000-047e9b7ad8c5bbb79c46
PK$NUM_PEAK: 295
PK$PEAK: m/z int. rel.int.
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//
