MassBank Record: FFF00175



 Ergosterol; LC-APPI-QQ; MS2; CE:40 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00175
RECORD_TITLE: Ergosterol; LC-APPI-QQ; MS2; CE:40 V; [M-H2O+H]+
DATE: 2016.01.19 (2011.04.04, 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$NAME: Ergosterol CH$COMPOUND_CLASS: Natural Product; Sterol CH$FORMULA: C28H44O CH$EXACT_MASS: 396.33922 CH$SMILES: C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C=13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C CH$IUPAC: InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m0/s1 CH$LINK: CAS 57-87-4 CH$LINK: LIPIDBANK SST0012 CH$LINK: INCHIKEY DNVPQKQSNYMLRS-CTZLKQLBSA-N
AC$INSTRUMENT: API2000 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$FOCUSED_ION: BASE_PEAK 69.000000 MS$FOCUSED_ION: PRECURSOR_M/Z 379.400000
PK$SPLASH: splash10-067j-5941000000-85f206aac080012bf0df PK$NUM_PEAK: 368 PK$PEAK: m/z int. rel.int. 38.799999 1850.500000 1 39.299999 1850.500000 1 40.783333 11103.000000 2 41.133333 22206.000000 3 41.599998 1850.500000 1 41.900002 1850.500000 1 42.200001 1850.500000 1 43.197143 129535.000000 18 44.299999 1850.500000 1 52.299999 1850.500000 1 52.799999 1850.500000 1 53.299999 5551.500000 1 53.549999 3701.000000 1 53.939999 18505.000000 3 55.054587 403409.000000 56 57.118442 1424885.000000 196 58.099998 5551.500000 1 64.199997 1850.500000 1 64.800003 1850.500000 1 65.099998 5551.500000 1 65.900002 3701.000000 1 67.129252 544047.000000 75 69.111824 7261362.000000 999 71.126316 703190.000000 97 72.099998 1850.500000 1 72.350002 3701.000000 1 75.900002 1850.500000 1 76.400002 5551.500000 1 77.015384 24056.500000 3 77.599998 1850.500000 1 77.800003 1850.500000 1 78.350002 25907.000000 4 78.998625 403409.000000 56 81.124773 2240955.500000 308 83.119019 2490773.000000 343 84.450001 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