MassBank Record: FFF00016



 Epicoprostanol; LC-APPI-QQ; MS2; CE:60 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00016
RECORD_TITLE: Epicoprostanol; LC-APPI-QQ; MS2; CE:60 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 0.820833 min
MS$FOCUSED_ION: BASE_PEAK 94.900002 MS$FOCUSED_ION: PRECURSOR_M/Z 371.471000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-05o1-9200000000-c863ab64e6ce90a6a800 PK$NUM_PEAK: 230 PK$PEAK: m/z int. rel.int. 38.500000 1850.500000 1 38.850000 3701.000000 1 39.099998 1850.500000 1 39.299999 3701.000000 1 39.900002 1850.500000 1 40.299999 9252.500000 1 41.169565 170246.000000 20 43.055263 703190.000000 81 44.000000 1850.500000 1 45.400002 1850.500000 1 49.299999 1850.500000 1 51.250000 7402.000000 1 51.950001 3701.000000 1 52.574999 7402.000000 1 53.057144 25907.000000 3 55.059686 2827564.000000 325 57.098636 1356416.500000 156 58.000000 5551.500000 1 58.299999 5551.500000 1 58.599998 1850.500000 1 58.950001 3701.000000 1 61.000000 1850.500000 1 61.400002 1850.500000 1 62.000000 1850.500000 1 62.799999 1850.500000 1 63.400002 1850.500000 1 63.700001 1850.500000 1 64.861113 33309.000000 4 65.255554 33309.000000 4 67.081427 4642904.500000 534 69.074603 3730608.000000 429 70.400002 25907.000000 3 71.086234 457073.500000 53 72.049999 3701.000000 1 72.300003 1850.500000 1 73.133333 22206.000000 3 75.000000 1850.500000 1 77.006780 218359.000000 25 79.030871 2529633.500000 291 81.079715 8575217.000000 985 83.092027 1624739.000000 187 84.300003 5551.500000 1 84.699997 16654.500000 2 85.093103 53664.500000 6 85.800003 1850.500000 1 86.900002 1850.500000 1 88.099998 1850.500000 1 89.275002 7402.000000 1 89.500000 11103.000000 1 89.762501 14804.000000 2 91.042857 1308303.500000 150 93.077974 4620698.500000 531 95.028736 8693649.000000 999 96.257893 35159.500000 4 97.097059 377502.000000 43 98.400002 1850.500000 1 100.800003 1850.500000 1 101.299999 7402.000000 1 101.800003 1850.500000 1 102.926667 27757.500000 3 103.350002 3701.000000 1 105.036901 1002971.000000 115 107.026323 2727637.000000 313 109.075860 3173607.500000 365 110.300003 5551.500000 1 110.683331 11103.000000 1 111.199997 12953.500000 1 114.800003 3701.000000 1 115.099998 3701.000000 1 115.699997 1850.500000 1 116.250000 11103.000000 1 116.800003 11103.000000 1 117.000000 22206.000000 3 117.766668 22206.000000 3 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183.399994 1850.500000 1 185.199997 1850.500000 1 185.449997 3701.000000 1 186.199997 3701.000000 1 186.550003 3701.000000 1 186.849998 7402.000000 1 187.500000 5551.500000 1 188.050003 3701.000000 1 188.399994 3701.000000 1 188.600006 1850.500000 1 188.800003 5551.500000 1 189.333328 11103.000000 1 191.100006 1850.500000 1 191.349998 3701.000000 1 193.000000 1850.500000 1 200.100006 1850.500000 1 200.399994 1850.500000 1 200.949997 3701.000000 1 201.300003 5551.500000 1 201.800003 1850.500000 1 202.000000 3701.000000 1 202.199997 3701.000000 1 202.833333 11103.000000 1 203.300003 3701.000000 1 213.399994 3701.000000 1 214.899994 3701.000000 1 215.500000 3701.000000 1 215.899994 3701.000000 1 216.600006 5551.500000 1 216.899994 1850.500000 1 217.100006 1850.500000 1 217.300003 1850.500000 1 219.000000 1850.500000 1 225.600006 3701.000000 1 226.000000 1850.500000 1 226.899994 1850.500000 1 228.300003 1850.500000 1 229.100006 1850.500000 1 229.300003 1850.500000 1 229.849998 3701.000000 1 231.150002 3701.000000 1 235.100006 1850.500000 1 238.899994 1850.500000 1 240.000000 1850.500000 1 241.300003 1850.500000 1 243.399994 1850.500000 1 244.100006 1850.500000 1 245.199997 1850.500000 1 246.800003 1850.500000 1 247.899994 1850.500000 1 248.100006 1850.500000 1 249.300003 1850.500000 1 250.800003 1850.500000 1 251.000000 1850.500000 1 253.699997 1850.500000 1 254.000000 1850.500000 1 255.300003 1850.500000 1 256.600006 1850.500000 1 257.200002 5551.500000 1 258.150009 3701.000000 1 261.799988 1850.500000 1 262.899994 1850.500000 1 264.600006 1850.500000 1 265.399994 1850.500000 1 267.100006 1850.500000 1 268.799988 1850.500000 1 270.799988 1850.500000 1 273.000000 1850.500000 1 275.100006 1850.500000 1 285.100006 1850.500000 1 285.299988 1850.500000 1 287.150009 3701.000000 1 312.799988 1850.500000 1 313.000000 1850.500000 1 313.250000 3701.000000 1 326.050003 3701.000000 1 353.500000 1850.500000 1 368.700012 1850.500000 1 //

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