MassBank Record: FFF00080



 Stigmastanol; LC-APPI-QQ; MS2; CE:30 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00080
RECORD_TITLE: Stigmastanol; LC-APPI-QQ; MS2; CE:30 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 0.820833 min
MS$FOCUSED_ION: BASE_PEAK 399.600006 MS$FOCUSED_ION: PRECURSOR_M/Z 399.500000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0002-5922000000-acc88bdbf83355d35b39 PK$NUM_PEAK: 332 PK$PEAK: m/z int. rel.int. 40.500000 4001.000000 1 40.700001 6001.500000 1 41.287499 16004.000000 3 41.900002 2000.500000 1 43.099998 6001.500000 1 45.105336 1874468.500000 348 45.900002 6001.500000 1 46.599998 2000.500000 1 47.400002 2000.500000 1 51.299999 2000.500000 1 51.599998 2000.500000 1 53.400002 8002.000000 1 53.700001 2000.500000 1 53.900002 2000.500000 1 54.099998 4001.000000 1 55.116477 352088.000000 65 57.112832 1356339.000000 252 58.500000 8002.000000 1 59.046429 56014.000000 10 60.400002 2000.500000 1 62.599998 2000.500000 1 63.299999 2000.500000 1 65.199997 4001.000000 1 65.900002 2000.500000 1 66.500000 14003.500000 3 66.967214 122030.500000 23 69.075676 592148.000000 110 69.900002 10002.500000 2 71.108290 386096.500000 72 72.099998 2000.500000 1 73.049999 4001.000000 1 73.300003 2000.500000 1 76.900002 12003.000000 2 77.599998 2000.500000 1 78.400002 8002.000000 1 78.850002 24006.000000 4 79.250000 36009.000000 7 81.127307 1582395.500000 294 81.800003 20005.000000 4 83.122642 1484371.000000 276 83.900002 14003.500000 3 84.099998 8002.000000 1 85.097127 348087.000000 65 87.000000 2000.500000 1 87.500000 4001.000000 1 88.800003 4001.000000 1 89.066666 24006.000000 4 89.400002 6001.500000 1 90.500000 4001.000000 1 91.099998 8002.000000 1 91.325003 8002.000000 1 92.000000 6001.500000 1 93.104801 250062.500000 46 95.035908 2952738.000000 549 97.152585 890222.500000 166 99.044086 372093.000000 69 99.699997 10002.500000 2 101.084127 1260315.000000 234 102.300003 2000.500000 1 102.500000 2000.500000 1 102.800003 2000.500000 1 103.400002 2000.500000 1 103.599998 2000.500000 1 103.800003 2000.500000 1 104.500000 4001.000000 1 104.699997 20005.000000 4 105.300003 12003.000000 2 105.975000 8002.000000 1 107.086000 400100.000000 74 109.119241 2370592.500000 441 111.083123 948237.000000 176 112.199997 2000.500000 1 112.400002 2000.500000 1 112.599998 2000.500000 1 113.000000 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