MassBank Record: FFF00178



 Ergosterol; LC-APPI-QQ; MS2; CE:10 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00178
RECORD_TITLE: Ergosterol; LC-APPI-QQ; MS2; CE:10 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 0.820883 min
MS$FOCUSED_ION: BASE_PEAK 379.500000 MS$FOCUSED_ION: PRECURSOR_M/Z 379.300000
PK$SPLASH: splash10-004i-0009000000-58a28c5506e47c1a65e8 PK$NUM_PEAK: 275 PK$PEAK: m/z int. rel.int. 57.000000 1850.500000 1 57.299999 3701.000000 1 66.750000 3701.000000 1 67.199997 3701.000000 1 68.800003 3701.000000 1 69.233335 11103.000000 1 71.099998 1850.500000 1 80.500000 3701.000000 1 80.800003 1850.500000 1 81.000000 3701.000000 1 81.350002 3701.000000 1 82.099998 1850.500000 1 82.599998 1850.500000 1 82.925001 7402.000000 1 83.300003 5551.500000 1 93.049999 7402.000000 1 94.300003 5551.500000 1 94.825000 14804.000000 1 95.224998 7402.000000 1 97.099998 5551.500000 1 97.400002 5551.500000 1 104.400002 1850.500000 1 105.000000 1850.500000 1 105.250000 3701.000000 1 107.000000 7402.000000 1 108.199997 5551.500000 1 108.500000 3701.000000 1 109.066666 11103.000000 1 109.549999 3701.000000 1 110.500000 1850.500000 1 110.699997 3701.000000 1 111.199997 5551.500000 1 116.900002 1850.500000 1 118.099998 1850.500000 1 118.300003 1850.500000 1 119.300003 9252.500000 1 119.900002 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