MassBank Record: FFF00019



 Epicoprostanol; LC-APPI-QQ; MS2; CE:30 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00019
RECORD_TITLE: Epicoprostanol; LC-APPI-QQ; MS2; CE:30 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$FOCUSED_ION: BASE_PEAK 108.800003 MS$FOCUSED_ION: PRECURSOR_M/Z 371.471000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-006t-4921000000-fee3bca84b6303fd0f0c PK$NUM_PEAK: 321 PK$PEAK: m/z int. rel.int. 40.799999 3701.000000 1 41.200001 9252.500000 1 41.599998 1850.500000 1 42.900002 3701.000000 1 43.299999 9252.500000 1 43.599998 1850.500000 1 52.850000 3701.000000 1 53.299999 1850.500000 1 54.900002 25907.000000 4 55.194736 70319.000000 11 55.850000 7402.000000 1 57.075294 314585.000000 49 63.900002 1850.500000 1 64.099998 1850.500000 1 64.900002 5551.500000 1 65.400002 1850.500000 1 65.599998 1850.500000 1 67.115817 362698.000000 56 69.073894 836426.000000 129 71.039806 381203.000000 59 72.300003 1850.500000 1 72.500000 1850.500000 1 72.699997 1850.500000 1 72.900002 3701.000000 1 73.099998 1850.500000 1 73.400002 3701.000000 1 73.599998 1850.500000 1 76.728571 12953.500000 2 77.300000 12953.500000 2 77.699997 3701.000000 1 78.971428 129535.000000 20 81.077561 3216169.000000 497 83.097727 1302752.000000 201 85.132966 168395.500000 26 86.049999 3701.000000 1 86.400002 3701.000000 1 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