MassBank Record: FFF00079



 Stigmastanol; LC-APPI-QQ; MS2; CE:40 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00079
RECORD_TITLE: Stigmastanol; LC-APPI-QQ; MS2; CE:40 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$FOCUSED_ION: BASE_PEAK 94.800003 MS$FOCUSED_ION: PRECURSOR_M/Z 399.500000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0532-9700000000-0e4b251d2abe54bfe8b6 PK$NUM_PEAK: 289 PK$PEAK: m/z int. rel.int. 38.900002 2000.500000 1 41.269231 52013.000000 10 41.599998 2000.500000 1 43.080434 92023.000000 17 43.712501 16004.000000 3 45.079467 2328582.000000 440 51.200001 2000.500000 1 52.799999 2000.500000 1 53.000000 2000.500000 1 53.200001 2000.500000 1 53.936364 22005.500000 4 55.075524 572143.000000 108 57.132429 2800700.000000 529 58.000000 8002.000000 2 59.299999 26006.500000 5 61.799999 2000.500000 1 62.900002 2000.500000 1 63.500000 2000.500000 1 64.699997 4001.000000 1 65.199997 4001.000000 1 65.500000 4001.000000 1 67.116954 696174.000000 131 69.076862 1746436.500000 330 71.141631 932233.000000 176 72.199997 2000.500000 1 72.599998 4001.000000 1 73.099998 4001.000000 1 73.400002 2000.500000 1 76.599998 6001.500000 1 77.042856 56014.000000 11 77.699997 2000.500000 1 78.000000 6001.500000 1 79.081443 194048.500000 37 79.836366 44011.000000 8 81.115267 3904976.000000 737 83.075605 1902475.500000 359 84.500000 32008.000000 6 85.098165 436109.000000 82 86.350002 4001.000000 1 87.000000 4001.000000 1 88.599998 2000.500000 1 89.025000 16004.000000 3 89.500000 6001.500000 1 89.750000 4001.000000 1 90.099998 2000.500000 1 90.300003 2000.500000 1 90.928573 84021.000000 16 91.762501 16004.000000 3 92.074999 24006.000000 5 93.064215 816204.000000 154 95.067335 5291322.500000 999 97.112800 1000250.000000 189 98.025000 8002.000000 2 99.014719 462115.500000 87 99.900002 8002.000000 2 100.199997 12003.000000 2 101.154687 384096.000000 73 102.800003 2000.500000 1 103.649998 4001.000000 1 104.099998 6001.500000 1 104.300003 8002.000000 2 105.129851 134033.500000 25 105.966667 24006.000000 5 107.051873 1388347.000000 262 109.114105 3630907.500000 686 110.000000 20005.000000 4 111.109424 382095.500000 72 112.149998 4001.000000 1 113.099998 8002.000000 2 113.300003 4001.000000 1 114.800003 2000.500000 1 115.099998 2000.500000 1 115.500000 2000.500000 1 116.300003 2000.500000 1 116.649998 4001.000000 1 116.900002 2000.500000 1 117.149998 4001.000000 1 117.800003 6001.500000 1 119.164815 108027.000000 20 121.111058 1664416.000000 314 123.072000 1600400.000000 302 125.097369 152038.000000 29 126.599998 2000.500000 1 126.900002 4001.000000 1 127.549999 4001.000000 1 128.800003 2000.500000 1 130.300003 2000.500000 1 130.800003 8002.000000 2 131.250000 16004.000000 3 131.899994 2000.500000 1 132.250000 8002.000000 2 133.119781 182045.500000 34 134.000000 14003.500000 3 134.199997 34008.500000 6 135.103876 2064516.000000 390 136.099998 16004.000000 3 137.144000 700175.000000 132 137.899994 2000.500000 1 138.300003 2000.500000 1 138.600006 2000.500000 1 138.800003 6001.500000 1 139.166667 12003.000000 2 139.600006 2000.500000 1 140.800003 2000.500000 1 141.000000 4001.000000 1 141.600006 2000.500000 1 142.100006 2000.500000 1 142.886955 92023.000000 17 144.500000 2000.500000 1 144.699997 6001.500000 1 144.974998 8002.000000 2 145.199997 6001.500000 1 145.399994 6001.500000 1 145.833333 12003.000000 2 146.320001 20005.000000 4 147.129255 376094.000000 71 149.163838 1886471.500000 356 149.800003 8002.000000 2 150.100006 6001.500000 1 151.164000 300075.000000 57 158.100006 2000.500000 1 158.300003 2000.500000 1 158.899994 12003.000000 2 159.325001 8002.000000 2 159.800003 8002.000000 2 160.000000 8002.000000 2 161.210001 280070.000000 53 163.167984 1012253.000000 191 164.399994 4001.000000 1 164.951512 66016.500000 12 169.300003 2000.500000 1 169.600006 2000.500000 1 170.300003 2000.500000 1 170.849998 4001.000000 1 173.050003 16004.000000 3 173.399997 10002.500000 2 173.899994 4001.000000 1 174.300003 8002.000000 2 175.135819 268067.000000 51 176.100006 6001.500000 1 177.207586 580145.000000 110 179.255000 40010.000000 8 181.199997 2000.500000 1 183.250000 4001.000000 1 184.800003 2000.500000 1 185.000000 2000.500000 1 186.150002 4001.000000 1 187.200005 8002.000000 2 188.000000 6001.500000 1 188.300003 6001.500000 1 189.232886 596149.000000 113 190.300003 8002.000000 2 191.116002 100025.000000 19 192.625004 8002.000000 2 193.177778 36009.000000 7 195.199997 2000.500000 1 198.199997 2000.500000 1 198.845456 44011.000000 8 200.399994 2000.500000 1 201.000000 10002.500000 2 201.300003 2000.500000 1 201.500000 2000.500000 1 201.699997 10002.500000 2 203.186956 460115.000000 87 204.300003 4001.000000 1 205.300003 24006.000000 5 205.500000 14003.500000 3 206.449997 4001.000000 1 206.800003 4001.000000 1 207.247367 38009.500000 7 209.050003 4001.000000 1 209.300003 4001.000000 1 210.100006 2000.500000 1 213.199997 4001.000000 1 213.399994 2000.500000 1 214.500000 2000.500000 1 215.216665 24006.000000 5 216.210528 38009.500000 7 217.275556 180045.000000 34 219.129630 54013.500000 10 219.800003 2000.500000 1 220.100006 2000.500000 1 221.222226 36009.000000 7 223.000000 2000.500000 1 223.199997 2000.500000 1 225.000000 2000.500000 1 226.699997 2000.500000 1 229.300003 4001.000000 1 229.600006 2000.500000 1 230.150002 4001.000000 1 230.500000 2000.500000 1 231.000000 32008.000000 6 232.849998 8002.000000 2 233.271428 42010.500000 8 233.699997 14003.500000 3 234.399994 2000.500000 1 235.035716 28007.000000 5 235.475000 48012.000000 9 238.800003 2000.500000 1 243.600006 2000.500000 1 244.100006 2000.500000 1 245.433334 48012.000000 9 246.600006 2000.500000 1 247.083338 12003.000000 2 247.415999 50012.500000 9 248.300003 4001.000000 1 249.437496 16004.000000 3 257.100006 4001.000000 1 257.299988 2000.500000 1 257.500000 2000.500000 1 258.200012 6001.500000 1 258.600006 4001.000000 1 259.411763 68017.000000 13 261.339996 30007.500000 6 263.000000 4001.000000 1 263.399994 4001.000000 1 263.700012 2000.500000 1 269.100006 6001.500000 1 269.399994 2000.500000 1 271.299998 6001.500000 1 272.600006 6001.500000 1 272.799988 4001.000000 1 273.342848 28007.000000 5 274.299988 2000.500000 1 275.184617 52013.000000 10 277.200012 2000.500000 1 277.399994 4001.000000 1 277.700012 2000.500000 1 283.200012 2000.500000 1 283.399994 2000.500000 1 284.700012 2000.500000 1 285.250000 4001.000000 1 286.500000 4001.000000 1 286.899994 10002.500000 2 287.449997 24006.000000 5 288.100006 6001.500000 1 289.325003 72018.000000 14 291.150009 12003.000000 2 291.449997 8002.000000 2 291.799988 4001.000000 1 295.500000 2000.500000 1 299.000000 4001.000000 1 299.299988 4001.000000 1 299.799988 4001.000000 1 300.449997 4001.000000 1 300.799988 2000.500000 1 301.207698 26006.500000 5 301.737503 16004.000000 3 303.266663 24006.000000 5 305.600006 6001.500000 1 311.000000 2000.500000 1 313.399994 2000.500000 1 314.974998 8002.000000 2 315.299988 12003.000000 2 315.799988 8002.000000 2 317.212509 16004.000000 3 317.600006 26006.500000 5 324.200012 2000.500000 1 324.399994 2000.500000 1 324.600006 4001.000000 1 326.500000 2000.500000 1 327.100006 2000.500000 1 327.799988 2000.500000 1 328.200012 2000.500000 1 329.000000 2000.500000 1 329.299988 10002.500000 2 329.500000 6001.500000 1 331.000000 2000.500000 1 331.299988 8002.000000 2 331.650009 4001.000000 1 341.799988 2000.500000 1 343.299988 4001.000000 1 343.600006 4001.000000 1 344.100006 4001.000000 1 356.250000 8002.000000 2 357.250000 8002.000000 2 357.799988 2000.500000 1 371.000000 2000.500000 1 371.600006 2000.500000 1 381.449997 4001.000000 1 381.750000 4001.000000 1 383.200012 2000.500000 1 384.299988 2000.500000 1 384.625008 8002.000000 2 384.899994 2000.500000 1 398.399994 2000.500000 1 398.700012 2000.500000 1 399.492560 430107.500000 81 400.399994 4001.000000 1 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)