MassBank Record: FFF00081



 Stigmastanol; 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: FFF00081
RECORD_TITLE: Stigmastanol; LC-APPI-QQ; MS2; CE:20 V; [M-H2O+H]+
DATE: 2016.01.19 (2011.03.01, 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$NAME: Stigmastanol CH$COMPOUND_CLASS: Natural Product; Sterol CH$FORMULA: C29H52O CH$EXACT_MASS: 416.40182 CH$SMILES: C(C4)C(C(CC4O)3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)CCC(C(C)C)CC)C)C CH$IUPAC: InChI=1S/C29H52O/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/h19-27,30H,7-18H2,1-6H3/t20?,21?,22?,23-,24?,25?,26?,27?,28?,29?/m0/s1 CH$LINK: CAS 19466-47-8 CH$LINK: LIPIDBANK SST9087 CH$LINK: INCHIKEY LGJMUZUPVCAVPU-BYKIICAPSA-N
AC$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$FOCUSED_ION: BASE_PEAK 399.500000 MS$FOCUSED_ION: PRECURSOR_M/Z 399.500000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0002-0329000000-3736e91088eb8374bb3d PK$NUM_PEAK: 307 PK$PEAK: m/z int. rel.int. 41.099998 4001.000000 1 42.700001 4001.000000 1 42.900002 2000.500000 1 43.299999 4001.000000 1 43.750000 4001.000000 1 45.073809 168042.000000 6 53.000000 2000.500000 1 53.799999 2000.500000 1 54.099998 2000.500000 1 54.799999 14003.500000 1 55.099998 12003.000000 1 55.400002 4001.000000 1 56.599998 16004.000000 1 57.024138 116029.000000 4 57.400002 34008.500000 1 58.799999 10002.500000 1 59.099998 8002.000000 1 61.500000 4001.000000 1 66.500000 2000.500000 1 66.699997 2000.500000 1 67.083332 12003.000000 1 67.400002 2000.500000 1 69.157895 38009.500000 1 69.900002 4001.000000 1 70.300003 2000.500000 1 70.500000 2000.500000 1 71.159998 40010.000000 1 77.000000 2000.500000 1 78.599998 2000.500000 1 79.250000 4001.000000 1 79.599998 2000.500000 1 79.900002 2000.500000 1 80.300003 4001.000000 1 81.082500 160040.000000 6 82.099998 16004.000000 1 83.153657 164041.000000 6 84.500000 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