ACCESSION: MSBNK-PFOS_research_group-FFF00266
RECORD_TITLE: Stigmasterol; LC-APPI-QQ; MS2; CE:50 V; [M-H2O+H]+
DATE: 2016.01.19 (Created 2011.04.05, 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$NAME: Stigmasterol
CH$COMPOUND_CLASS: Natural Product; Sterol
CH$FORMULA: C29H48O
CH$EXACT_MASS: 412.37052
CH$SMILES: C(C4)C(C(CC4O)=3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)C=CC(C(C)C)CC)C)C
CH$IUPAC: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1
CH$LINK: CAS
83-48-7
CH$LINK: LIPIDBANK
SST0019
CH$LINK: INCHIKEY
HCXVJBMSMIARIN-WWUFFIEYSA-N
AC$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$FOCUSED_ION: BASE_PEAK 83.199997
MS$FOCUSED_ION: PRECURSOR_M/Z 395.500000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0a5a-8910000000-f373ddf5d8593ca087fc
PK$NUM_PEAK: 349
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//