MassBank Record: FFF00269



 Stigmasterol; LC-APPI-QQ; MS2; CE:20 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00269
RECORD_TITLE: Stigmasterol; LC-APPI-QQ; MS2; CE:20 V; [M-H2O+H]+
DATE: 2016.01.19 (2011.04.05, 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 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 395.299988 MS$FOCUSED_ION: PRECURSOR_M/Z 395.500000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0002-0229000000-741d08e8be2e2aa7eb62 PK$NUM_PEAK: 273 PK$PEAK: m/z int. rel.int. 54.900002 1850.500000 1 57.400002 9252.500000 4 61.900002 1850.500000 1 66.400002 1850.500000 1 68.800003 1850.500000 1 69.149998 3701.000000 2 71.049999 7402.000000 3 79.500000 1850.500000 1 80.199997 1850.500000 1 81.237499 14804.000000 6 82.000000 1850.500000 1 82.199997 1850.500000 1 82.649998 7402.000000 3 83.133333 55515.000000 24 83.500000 9252.500000 4 83.800003 3701.000000 2 84.599998 1850.500000 1 84.800003 1850.500000 1 85.250000 7402.000000 3 85.500000 1850.500000 1 92.699997 1850.500000 1 93.099998 1850.500000 1 94.800003 7402.000000 3 95.000000 3701.000000 2 95.199997 5551.500000 2 96.199997 1850.500000 1 96.400002 1850.500000 1 96.599998 1850.500000 1 97.049999 22206.000000 10 97.400002 1850.500000 1 104.450001 3701.000000 2 104.800001 5551.500000 2 105.250000 3701.000000 2 106.599998 3701.000000 2 106.800003 3701.000000 2 107.000000 9252.500000 4 107.900002 1850.500000 1 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