MassBank Record: FFF00174



 Ergosterol; LC-APPI-QQ; MS2; CE:50 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00174
RECORD_TITLE: Ergosterol; LC-APPI-QQ; MS2; CE:50 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 0.820833 min
MS$FOCUSED_ION: BASE_PEAK 69.099998 MS$FOCUSED_ION: PRECURSOR_M/Z 379.400000
PK$SPLASH: splash10-067j-7910000000-edc666ab9f408e64ab25 PK$NUM_PEAK: 369 PK$PEAK: m/z int. rel.int. 38.599998 3701.000000 1 39.100000 7402.000000 1 39.599998 1850.500000 1 41.109677 114731.000000 14 43.082828 366399.000000 44 43.799999 3701.000000 1 49.799999 1850.500000 1 51.000000 1850.500000 1 51.300001 5551.500000 1 51.799999 1850.500000 1 52.650000 7402.000000 1 53.012500 14804.000000 2 53.400001 9252.500000 1 53.799999 18505.000000 2 55.109673 1300901.500000 157 57.163135 1746872.000000 210 59.000000 3701.000000 1 63.799999 1850.500000 1 64.699997 3701.000000 1 65.099998 9252.500000 1 65.400002 7402.000000 1 65.599998 9252.500000 1 67.133333 1043682.000000 126 69.132136 8292090.500000 999 71.091139 584758.000000 70 72.199997 1850.500000 1 72.500000 3701.000000 1 74.599998 1850.500000 1 74.800003 1850.500000 1 75.149998 3701.000000 1 76.000000 5551.500000 1 76.400002 7402.000000 1 77.039999 55515.000000 7 79.034926 1239835.000000 149 81.123357 3913807.500000 472 83.138468 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