MassBank Record: FFF00020



 Epicoprostanol; LC-APPI-QQ; MS2; CE:20 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00020
RECORD_TITLE: Epicoprostanol; LC-APPI-QQ; MS2; CE:20 V; [M-H2O+H]+
DATE: 2016.01.19 (2011.01.24, 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$NAME: Epicoprostanol CH$COMPOUND_CLASS: Natural Product; Sterol CH$FORMULA: C27H48O CH$EXACT_MASS: 388.37052 CH$SMILES: CC(C4)(C(CC(O)C4)3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1 CH$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 CH$LINK: CAS 516-92-7 CH$LINK: LIPIDBANK SST0006 CH$LINK: INCHIKEY QYIXCDOBOSTCEI-UHFFFAOYSA-N
AC$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$FOCUSED_ION: BASE_PEAK 371.399994 MS$FOCUSED_ION: PRECURSOR_M/Z 371.471000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-00di-1429000000-0a0bd82d4a30f5e47ab9 PK$NUM_PEAK: 321 PK$PEAK: m/z int. rel.int. 40.900002 1850.500000 1 41.099998 1850.500000 1 42.700001 3701.000000 1 55.000000 12953.500000 1 55.200001 5551.500000 1 55.900002 5551.500000 1 56.450001 7402.000000 1 57.057894 35159.500000 1 58.500000 1850.500000 1 66.400002 1850.500000 1 67.110715 51814.000000 2 67.800001 5551.500000 1 69.051111 83272.500000 3 69.800003 1850.500000 1 71.158333 44412.000000 2 71.800003 1850.500000 1 72.250000 3701.000000 1 72.800003 1850.500000 1 76.699999 5551.500000 1 78.099998 1850.500000 1 78.300003 3701.000000 1 79.099998 7402.000000 1 79.850002 11103.000000 1 81.025582 477429.000000 19 81.900002 9252.500000 1 82.099998 9252.500000 1 83.129140 279425.500000 11 83.800003 9252.500000 1 84.649998 11103.000000 1 85.073912 42561.500000 2 85.400002 22206.000000 1 86.049999 3701.000000 1 89.000000 1850.500000 1 90.800003 1850.500000 1 91.199997 5551.500000 1 91.400002 1850.500000 1 91.900002 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