MassBank Record: FFF00179



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

ACCESSION: FFF00179
RECORD_TITLE: Ergosterol; LC-APPI-QQ; MS
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 MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.821050 min
MS$FOCUSED_ION: BASE_PEAK 379.399994
PK$SPLASH: splash10-004i-0149000000-38f6ceaeda4c5edb6ab9 PK$NUM_PEAK: 219 PK$PEAK: m/z int. rel.int. 151.204488 3432730.500000 9 153.152256 3336453.000000 9 155.118657 4250214.000000 11 156.114394 693198.000000 2 157.176131 6343812.000000 17 158.128788 2426193.000000 6 159.169511 14112531.000000 37 161.193612 16169368.500000 43 163.177632 12302514.000000 32 164.205556 1417905.000000 4 165.173985 3404722.500000 9 167.164285 3234924.000000 9 169.131744 4075164.000000 11 170.130862 1746999.000000 5 171.134496 9732780.000000 26 172.142595 2104101.000000 6 173.147646 8847027.000000 23 174.114736 2055087.000000 5 175.135793 7947270.000000 21 176.210257 1228851.000000 3 177.221837 6861960.000000 18 179.197154 7628679.000000 20 181.147306 7926264.000000 21 183.134049 7583166.000000 20 184.191016 1948306.500000 5 185.182019 10124892.000000 27 186.128855 2384181.000000 6 187.137379 11595312.000000 31 188.146268 3283938.000000 9 189.160106 7292583.000000 19 190.089728 1158831.000000 3 191.172502 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