MassBank Record: FFF00078



 Stigmastanol; LC-APPI-QQ; MS2; CE:50 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00078
RECORD_TITLE: Stigmastanol; LC-APPI-QQ; MS2; CE:50 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 0.820867 min
MS$FOCUSED_ION: BASE_PEAK 81.000000 MS$FOCUSED_ION: PRECURSOR_M/Z 399.500000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-05nb-9300000000-e698a1dd5031df67fae5 PK$NUM_PEAK: 274 PK$PEAK: m/z int. rel.int. 39.099998 4001.000000 1 40.000000 2000.500000 1 40.400002 4001.000000 1 41.312500 32008.000000 5 41.750000 4001.000000 1 42.000000 2000.500000 1 43.049198 374093.500000 54 45.126733 1616404.000000 234 51.000000 2000.500000 1 51.450001 4001.000000 1 52.400002 4001.000000 1 52.900002 8002.000000 1 53.099998 6001.500000 1 55.095745 1316329.000000 191 57.117708 2496624.000000 362 57.950001 12003.000000 2 58.350000 8002.000000 1 58.941667 48012.000000 7 63.099998 2000.500000 1 64.400002 2000.500000 1 65.199997 12003.000000 2 65.525000 8002.000000 1 67.115876 2066516.500000 300 69.111623 2822705.500000 409 70.012500 16004.000000 2 71.127212 904226.000000 131 72.099998 4001.000000 1 72.950001 4001.000000 1 73.300003 2000.500000 1 76.000000 2000.500000 1 76.800003 18004.500000 3 77.099998 30007.500000 4 77.400002 18004.500000 3 79.003216 684171.000000 99 81.096286 5493373.000000 796 82.042856 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