MassBank Record: FFF00267



 Stigmasterol; LC-APPI-QQ; MS2; CE:40 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00267
RECORD_TITLE: Stigmasterol; LC-APPI-QQ; MS2; CE:40 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$FOCUSED_ION: BASE_PEAK 83.000000 MS$FOCUSED_ION: PRECURSOR_M/Z 395.500000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0532-5930000000-9c9ffa1af6400903189e PK$NUM_PEAK: 345 PK$PEAK: m/z int. rel.int. 39.049999 3701.000000 1 39.299999 3701.000000 1 40.500000 3701.000000 1 41.000000 12953.500000 3 41.358334 22206.000000 5 41.700001 1850.500000 1 42.000000 3701.000000 1 42.299999 11103.000000 3 43.106667 222060.000000 50 51.200001 1850.500000 1 52.400002 1850.500000 1 52.700001 1850.500000 1 53.250000 7402.000000 2 53.700001 3701.000000 1 55.081228 512588.500000 116 57.156250 977064.000000 222 57.950001 7402.000000 2 58.299999 1850.500000 1 64.000000 1850.500000 1 64.500000 1850.500000 1 64.800003 1850.500000 1 65.099998 3701.000000 1 65.300003 1850.500000 1 65.599998 3701.000000 1 65.933334 11103.000000 3 67.150857 647675.000000 147 69.095545 2990408.000000 679 71.144216 991868.000000 225 75.300003 1850.500000 1 76.199997 3701.000000 1 76.500000 5551.500000 1 77.227271 20355.500000 5 79.030825 516289.500000 117 81.129362 3743561.500000 850 83.112679 4393087.000000 998 85.114728 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