MassBank Record: FFF00077



 Stigmastanol; LC-APPI-QQ; MS2; CE:60 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00077
RECORD_TITLE: Stigmastanol; LC-APPI-QQ; MS2; CE:60 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$FOCUSED_ION: BASE_PEAK 95.199997 MS$FOCUSED_ION: PRECURSOR_M/Z 399.500000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0apj-9200000000-967bcdb0c2109b06b777 PK$NUM_PEAK: 216 PK$PEAK: m/z int. rel.int. 38.799999 2000.500000 1 39.300001 6001.500000 1 39.900002 4001.000000 1 41.156250 64016.000000 16 42.200001 18004.500000 4 43.158394 548137.000000 134 44.299999 12003.000000 3 45.107627 472118.000000 115 45.850000 4001.000000 1 50.500000 2000.500000 1 52.450001 4001.000000 1 52.750000 8002.000000 2 53.099998 8002.000000 2 53.400002 6001.500000 1 54.000000 18004.500000 4 55.091471 1196299.000000 292 56.000000 22005.500000 5 57.179180 1220305.000000 298 57.850000 4001.000000 1 58.799999 4001.000000 1 59.000000 4001.000000 1 59.200001 4001.000000 1 61.099998 4001.000000 1 63.200001 2000.500000 1 64.800003 8002.000000 2 65.220000 20005.000000 5 67.111429 1960490.000000 478 69.118669 1864466.000000 455 69.900002 14003.500000 3 71.093333 480120.000000 117 71.900002 8002.000000 2 72.199997 2000.500000 1 74.300003 4001.000000 1 75.900002 2000.500000 1 76.500000 6001.500000 1 76.994595 74018.500000 18 78.191664 24006.000000 6 78.981539 1040260.000000 254 81.124508 4065016.000000 991 83.156847 964241.000000 235 84.383335 12003.000000 3 85.182352 68017.000000 17 88.950001 4001.000000 1 89.699997 4001.000000 1 89.900002 2000.500000 1 91.087817 394098.500000 96 93.069771 1310327.500000 320 95.047363 4097024.000000 999 96.896430 56014.000000 14 97.264583 192048.000000 47 98.000000 4001.000000 1 98.500000 6001.500000 1 98.960869 92023.000000 22 101.000000 4001.000000 1 102.300003 2000.500000 1 102.900002 2000.500000 1 103.099998 4001.000000 1 103.300003 2000.500000 1 103.624998 8002.000000 2 104.400002 14003.500000 3 105.060000 440110.000000 107 107.039559 1360340.000000 332 109.106949 1324331.000000 323 110.199997 2000.500000 1 110.500000 4001.000000 1 111.079999 20005.000000 5 114.699999 6001.500000 1 116.300003 4001.000000 1 116.500000 4001.000000 1 116.699997 2000.500000 1 117.400002 8002.000000 2 117.699997 6001.500000 1 118.099998 8002.000000 2 118.312503 16004.000000 4 119.050893 224056.000000 55 119.862502 16004.000000 4 120.149998 28007.000000 7 121.154801 354088.500000 86 122.994118 204051.000000 50 123.800003 4001.000000 1 124.800003 8002.000000 2 125.199997 6001.500000 1 128.000000 2000.500000 1 128.699997 2000.500000 1 129.100006 2000.500000 1 129.800003 4001.000000 1 130.000000 2000.500000 1 130.399994 2000.500000 1 130.600006 4001.000000 1 130.800003 2000.500000 1 131.266666 18004.500000 4 131.800003 2000.500000 1 132.000000 4001.000000 1 133.119449 72018.000000 18 133.833333 12003.000000 3 134.150002 20005.000000 5 135.139326 356089.000000 87 136.100006 2000.500000 1 136.399994 6001.500000 1 136.750000 8002.000000 2 137.114286 28007.000000 7 137.600006 2000.500000 1 142.199997 4001.000000 1 142.899994 2000.500000 1 143.199997 2000.500000 1 143.699997 2000.500000 1 144.150002 4001.000000 1 144.699997 2000.500000 1 144.941663 24006.000000 6 145.399994 6001.500000 1 145.899994 6001.500000 1 146.100006 4001.000000 1 147.065219 138034.500000 34 148.100006 4001.000000 1 149.104689 128032.000000 31 150.100006 2000.500000 1 150.300003 2000.500000 1 150.699997 2000.500000 1 150.899994 2000.500000 1 151.100006 8002.000000 2 151.399994 6001.500000 1 151.699997 2000.500000 1 155.800003 2000.500000 1 156.800003 2000.500000 1 157.100006 2000.500000 1 157.300003 2000.500000 1 158.899994 6001.500000 1 159.949997 8002.000000 2 160.424995 8002.000000 2 161.199997 30007.500000 7 162.000000 2000.500000 1 162.199997 2000.500000 1 163.100006 36009.000000 9 163.349998 40010.000000 10 165.300003 4001.000000 1 172.100006 2000.500000 1 172.500000 4001.000000 1 173.100006 6001.500000 1 173.399994 4001.000000 1 174.150002 8002.000000 2 174.449997 4001.000000 1 174.974998 8002.000000 2 175.600006 2000.500000 1 176.199997 2000.500000 1 176.399994 4001.000000 1 176.800003 4001.000000 1 177.100006 4001.000000 1 177.300003 4001.000000 1 177.500000 2000.500000 1 185.100006 2000.500000 1 185.399994 2000.500000 1 185.899994 2000.500000 1 186.849998 8002.000000 2 187.150002 4001.000000 1 187.500000 4001.000000 1 188.300003 2000.500000 1 188.899997 10002.500000 2 189.275002 8002.000000 2 189.600006 2000.500000 1 191.250000 4001.000000 1 192.800003 2000.500000 1 197.100006 2000.500000 1 199.300003 2000.500000 1 201.449997 4001.000000 1 202.150002 4001.000000 1 203.199997 8002.000000 2 204.899994 2000.500000 1 205.300003 4001.000000 1 205.500000 2000.500000 1 215.075005 8002.000000 2 215.349998 4001.000000 1 215.600006 2000.500000 1 215.899994 2000.500000 1 216.300003 6001.500000 1 217.150002 4001.000000 1 217.399994 2000.500000 1 217.899994 2000.500000 1 220.500000 4001.000000 1 227.000000 2000.500000 1 228.399994 4001.000000 1 228.899994 6001.500000 1 229.199997 2000.500000 1 229.399994 2000.500000 1 230.199997 2000.500000 1 231.000000 6001.500000 1 231.300003 2000.500000 1 232.000000 2000.500000 1 232.800003 2000.500000 1 240.949997 4001.000000 1 242.199997 2000.500000 1 243.300003 2000.500000 1 243.899994 2000.500000 1 244.300003 4001.000000 1 245.100006 2000.500000 1 245.399994 2000.500000 1 253.399994 2000.500000 1 256.600006 2000.500000 1 257.000000 6001.500000 1 257.500000 2000.500000 1 259.000000 2000.500000 1 260.200012 2000.500000 1 261.500000 2000.500000 1 263.600006 2000.500000 1 270.600006 2000.500000 1 272.600006 2000.500000 1 273.200012 2000.500000 1 273.449997 4001.000000 1 277.299988 2000.500000 1 279.399994 2000.500000 1 283.299988 2000.500000 1 284.899994 2000.500000 1 287.399994 2000.500000 1 299.100006 2000.500000 1 299.700012 2000.500000 1 310.899994 2000.500000 1 384.700012 2000.500000 1 //

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