MassBank Record: FFF00035



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

ACCESSION: FFF00035
RECORD_TITLE: Coprostanone; 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$NAME: Coprostanone CH$COMPOUND_CLASS: Natural Product; Sterol CH$FORMULA: C27H46O CH$EXACT_MASS: 386.35487 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/C27H46O/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/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1 CH$LINK: CAS 601-53-6 CH$LINK: INCHIKEY PESKGJQREUXSRR-JAGYRSRJSA-N
AC$INSTRUMENT: API2000, Applied AC$INSTRUMENT_TYPE: LC-APPI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.821067 min
MS$FOCUSED_ION: BASE_PEAK 369.500000 MS$FOCUSED_ION: ION_TYPE [M+H]+,[M-H2O+H]+
PK$SPLASH: splash10-014r-0049000000-cff40fa901824daeac7f PK$NUM_PEAK: 223 PK$PEAK: m/z int. rel.int. 201.198736 36550679.500000 65 202.138054 8528842.000000 15 203.156930 41332773.000000 74 204.151872 8293263.500000 15 205.166032 10950649.000000 20 206.123397 2385795.000000 4 207.184763 13590028.500000 24 208.189066 3403134.000000 6 209.164500 8195731.000000 15 210.179038 3586195.000000 6 211.165086 12025007.000000 21 212.161712 2613871.000000 5 213.143912 9858285.000000 18 214.196212 4198399.000000 7 215.199265 22888627.000000 41 216.224783 4480493.000000 8 217.230487 18909301.000000 34 218.154655 5592363.500000 10 219.181294 15978824.500000 29 220.156421 3925308.000000 7 221.174593 8852950.000000 16 222.146131 2559853.000000 5 223.139386 5032677.000000 9 224.178237 2178726.000000 4 225.198274 4000333.000000 7 226.201918 1173391.000000 2 227.229770 5151216.500000 9 228.214906 2073691.000000 4 229.217372 24564685.500000 44 230.242218 5668889.000000 10 231.181468 19869621.000000 35 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