MassBank Record: FFF00082



 Stigmastanol; LC-APPI-QQ; MS2; CE:10 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00082
RECORD_TITLE: Stigmastanol; LC-APPI-QQ; MS2; CE:10 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: splash10-0002-0009000000-3e51734baf456746b112 PK$NUM_PEAK: 201 PK$PEAK: m/z int. rel.int. 44.799999 4001.000000 1 54.900002 2000.500000 1 57.099998 6001.500000 1 57.400002 2000.500000 1 69.250000 4001.000000 1 71.400002 2000.500000 1 80.099998 2000.500000 1 80.699997 4001.000000 1 81.099998 2000.500000 1 81.699997 2000.500000 1 83.099998 6001.500000 1 83.400002 2000.500000 1 84.800003 2000.500000 1 85.149998 4001.000000 1 94.825003 8002.000000 1 95.400002 4001.000000 1 96.850002 8002.000000 1 97.200001 8002.000000 1 98.800003 2000.500000 1 99.099998 2000.500000 1 99.400002 2000.500000 1 99.900002 2000.500000 1 100.099998 2000.500000 1 101.210001 40010.000000 1 106.099998 2000.500000 1 106.599998 2000.500000 1 107.699997 4001.000000 1 108.800003 4001.000000 1 109.199997 12003.000000 1 110.300003 2000.500000 1 110.649998 4001.000000 1 111.071429 14003.500000 1 111.500000 2000.500000 1 120.649998 4001.000000 1 121.049999 8002.000000 1 121.500000 2000.500000 1 122.500000 2000.500000 1 122.950001 16004.000000 1 123.199997 8002.000000 1 123.500000 2000.500000 1 125.000000 4001.000000 1 125.325003 8002.000000 1 127.300003 2000.500000 1 127.500000 2000.500000 1 128.600006 4001.000000 1 132.600006 2000.500000 1 133.000000 2000.500000 1 134.399994 2000.500000 1 134.800003 8002.000000 1 135.174999 16004.000000 1 135.899994 4001.000000 1 136.899994 12003.000000 1 137.474998 8002.000000 1 138.100006 2000.500000 1 138.399994 4001.000000 1 138.699997 2000.500000 1 139.025002 8002.000000 1 139.374996 8002.000000 1 141.000000 2000.500000 1 142.700005 8002.000000 1 143.025002 8002.000000 1 144.899994 2000.500000 1 145.199997 2000.500000 1 147.600006 4001.000000 1 148.699997 14003.500000 1 149.200000 56014.000000 2 150.050003 8002.000000 1 151.000000 12003.000000 1 151.287498 32008.000000 1 152.899994 2000.500000 1 153.199997 4001.000000 1 155.600006 2000.500000 1 160.800003 2000.500000 1 161.100006 2000.500000 1 161.399994 2000.500000 1 161.949997 4001.000000 1 162.939996 40010.000000 1 163.399994 24006.000000 1 164.600006 2000.500000 1 165.100006 18004.500000 1 165.357141 28007.000000 1 174.699997 2000.500000 1 174.949997 8002.000000 1 176.300003 2000.500000 1 177.102704 74018.500000 2 178.800003 4001.000000 1 179.000000 10002.500000 1 179.199997 4001.000000 1 179.525002 8002.000000 1 180.899994 2000.500000 1 189.100006 16004.000000 1 189.500000 18004.500000 1 190.399994 2000.500000 1 191.018183 22005.500000 1 191.366669 12003.000000 1 192.600006 2000.500000 1 192.800003 6001.500000 1 193.000000 6001.500000 1 193.224998 8002.000000 1 193.500000 6001.500000 1 193.699997 2000.500000 1 194.899994 2000.500000 1 199.151218 328082.000000 9 202.800003 8002.000000 1 203.100006 14003.500000 1 203.330000 20005.000000 1 205.053848 26006.500000 1 205.500000 12003.000000 1 206.899994 6001.500000 1 207.199997 10002.500000 1 207.399994 10002.500000 1 209.199997 2000.500000 1 209.500000 2000.500000 1 215.449997 4001.000000 1 217.474998 24006.000000 1 217.699997 2000.500000 1 219.200002 24006.000000 1 219.550003 20005.000000 1 221.100006 10002.500000 1 221.300003 10002.500000 1 221.600006 4001.000000 1 224.500000 2000.500000 1 225.008333 48012.000000 1 231.199997 16004.000000 1 232.899994 4001.000000 1 233.199997 2000.500000 1 233.399994 2000.500000 1 235.206899 58014.500000 2 242.600006 2000.500000 1 242.949997 12003.000000 1 243.300003 14003.500000 1 243.600006 6001.500000 1 243.899994 2000.500000 1 244.699997 2000.500000 1 244.974998 8002.000000 1 245.316666 24006.000000 1 247.000000 4001.000000 1 247.199997 2000.500000 1 247.500000 10002.500000 1 249.366664 12003.000000 1 255.000000 4001.000000 1 255.300003 4001.000000 1 257.100006 2000.500000 1 258.299988 2000.500000 1 258.899994 8002.000000 1 259.120007 20005.000000 1 259.500000 16004.000000 1 261.000000 6001.500000 1 261.349991 8002.000000 1 263.000000 4001.000000 1 263.399994 16004.000000 1 263.799988 2000.500000 1 270.899994 2000.500000 1 273.175011 8002.000000 1 273.399994 8002.000000 1 273.600006 6001.500000 1 274.899994 6001.500000 1 275.637508 16004.000000 1 277.250000 8002.000000 1 277.799988 2000.500000 1 283.200012 2000.500000 1 287.116674 12003.000000 1 289.385182 54013.500000 2 289.899994 2000.500000 1 296.299988 4001.000000 1 298.200012 4001.000000 1 299.212201 1508377.000000 42 300.949997 16004.000000 1 301.200012 8002.000000 1 301.399994 10002.500000 1 301.750000 12003.000000 1 303.200012 4001.000000 1 303.399994 8002.000000 1 303.700012 6001.500000 1 315.299998 12003.000000 1 316.899994 2000.500000 1 317.200012 6001.500000 1 317.700002 12003.000000 1 324.399994 4001.000000 1 325.449997 4001.000000 1 329.500000 12003.000000 1 331.000000 2000.500000 1 338.500000 2000.500000 1 343.175011 8002.000000 1 343.500000 14003.500000 1 344.000000 2000.500000 1 345.399994 2000.500000 1 353.399994 2000.500000 1 355.100006 4001.000000 1 355.700012 2000.500000 1 357.600006 2000.500000 1 371.600006 6001.500000 1 381.399994 2000.500000 1 381.799988 4001.000000 1 395.399994 2000.500000 1 395.799988 2000.500000 1 396.000000 2000.500000 1 396.349991 4001.000000 1 396.700012 4001.000000 1 397.399994 6001.500000 1 399.425679 35820953.000000 999 //

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