MassBank Record: FFF00022



 Epicoprostanol; LC-APPI-QQ; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00022
RECORD_TITLE: Epicoprostanol; LC-APPI-QQ; MS
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 MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.821167 min
MS$FOCUSED_ION: BASE_PEAK 371.399994 MS$FOCUSED_ION: ION_TYPE [M-H2O+H]+
PK$SPLASH: splash10-00di-0098000000-6715e35681fd3fa913f3 PK$NUM_PEAK: 226 PK$PEAK: m/z int. rel.int. 201.168439 13744580.000000 48 202.113577 4111370.000000 14 203.153919 32712400.500000 115 204.134932 7478492.000000 26 205.176912 16643546.000000 59 207.176853 17269254.500000 61 208.187004 4087362.000000 14 209.163230 7871623.000000 28 210.179011 3760253.000000 13 211.155103 12055017.000000 42 212.182132 2829943.000000 10 213.130115 5764921.000000 20 214.201702 3704734.500000 13 215.203936 46053346.000000 162 216.240723 12373123.000000 44 217.231855 17324773.000000 61 218.151155 4936645.000000 17 219.176736 13415970.500000 47 220.149360 3988329.000000 14 221.169715 10290429.000000 36 222.150838 2865955.000000 10 223.139715 6098032.000000 21 224.153857 2081193.500000 7 225.177430 4028842.500000 14 226.188186 1257419.000000 4 227.194210 4198399.000000 15 228.211358 2298766.000000 8 229.175524 6363620.500000 22 230.198374 3505168.000000 12 231.189246 23287760.000000 82 232.219765 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