MassBank Record: FFF00083



 Stigmastanol; LC-APPI-QQ; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00083
RECORD_TITLE: Stigmastanol; LC-APPI-QQ; MS
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 MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.821067 min
MS$FOCUSED_ION: BASE_PEAK 399.500000 MS$FOCUSED_ION: ION_TYPE [M-3]+,[M-H2O+H]+
PK$SPLASH: splash10-0002-0089100000-bd1b5698f8ed3ba503de PK$NUM_PEAK: 183 PK$PEAK: m/z int. rel.int. 201.192791 8035177.500000 25 202.139358 4117372.000000 13 203.183707 30023504.500000 94 205.198609 17479324.500000 55 207.210175 6665221.000000 21 209.208159 4965154.500000 16 210.210012 2457819.000000 8 211.171391 5685394.500000 18 213.152390 5962987.000000 19 214.214950 2679893.000000 8 215.231604 23254749.000000 73 216.231408 4987662.000000 16 217.255230 19626540.000000 61 219.212813 11499832.000000 36 221.218703 8536344.500000 27 223.177495 4600533.000000 14 224.208219 1862120.500000 6 225.257269 8132710.000000 25 226.253032 2226742.000000 7 227.224335 4513504.000000 14 228.228184 2214738.000000 7 229.206555 5356785.000000 17 231.243421 18702232.000000 58 233.263827 8329275.500000 26 235.243695 11922973.000000 37 237.192514 9621206.000000 30 238.140039 2297265.500000 7 239.198182 3796265.000000 12 241.296472 10120872.500000 32 243.285736 11087194.500000 35 245.287650 17471822.000000 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