ACCESSION: MSBNK-PFOS_research_group-FFF00173
RECORD_TITLE: Ergosterol; LC-APPI-QQ; MS2; CE:60 V; [M-H2O+H]+
DATE: 2016.01.19 (Created 2011.04.04, modified 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$FOCUSED_ION: BASE_PEAK 81.300003
MS$FOCUSED_ION: PRECURSOR_M/Z 379.400000
PK$SPLASH: splash10-066v-9800000000-5a2c2ae9aa907ebd391d
PK$NUM_PEAK: 393
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//
