MassBank Record: FFF00176



 Ergosterol; LC-APPI-QQ; MS2; CE:30 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00176
RECORD_TITLE: Ergosterol; LC-APPI-QQ; MS2; CE:30 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$FOCUSED_ION: BASE_PEAK 379.500000 MS$FOCUSED_ION: PRECURSOR_M/Z 379.400000
PK$SPLASH: splash10-004i-4966000000-a6f59d8e384c9b5cc9c3 PK$NUM_PEAK: 327 PK$PEAK: m/z int. rel.int. 39.200001 1850.500000 1 40.200001 1850.500000 1 40.400002 1850.500000 1 40.900002 9252.500000 1 41.150000 11103.000000 1 41.400002 5551.500000 1 42.200001 1850.500000 1 42.799999 11103.000000 1 43.000000 7402.000000 1 43.450001 3701.000000 1 50.900002 1850.500000 1 53.099998 3701.000000 1 53.450001 3701.000000 1 53.900002 1850.500000 1 54.299999 1850.500000 1 55.028572 77721.000000 6 55.700001 5551.500000 1 56.000000 20355.500000 2 57.092461 834575.500000 62 57.799999 7402.000000 1 58.500000 7402.000000 1 63.200001 1850.500000 1 64.900002 3701.000000 1 65.099998 1850.500000 1 65.400002 3701.000000 1 66.199997 3701.000000 1 67.150000 148040.000000 11 69.112106 5166596.000000 387 70.300003 16654.500000 1 71.059017 225761.000000 17 72.099998 3701.000000 1 77.099998 7402.000000 1 77.300003 7402.000000 1 77.800003 1850.500000 1 78.000000 5551.500000 1 78.400002 7402.000000 1 78.800003 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