MassBank Record: FFF00066



 beta-Sitosterol; LC-APPI-QQ; MS2; CE:30 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00066
RECORD_TITLE: beta-Sitosterol; LC-APPI-QQ; MS2; CE:30 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$NAME: beta-Sitosterol CH$COMPOUND_CLASS: Natural Product; Sterol CH$FORMULA: C29H50O CH$EXACT_MASS: 414.38617 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/C29H50O/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/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1 CH$LINK: CAS 83-46-5 CH$LINK: LIPIDBANK SST9067 CH$LINK: INCHIKEY KZJWDPNRJALLNS-GDQWMHGZSA-N
AC$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$FOCUSED_ION: BASE_PEAK 91.099998 MS$FOCUSED_ION: PRECURSOR_M/Z 397.600000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0002-2944000000-6b62eb635e6f4e18a5ba PK$NUM_PEAK: 304 PK$PEAK: m/z int. rel.int. 45.049999 4001.000000 4 54.700001 6001.500000 6 54.900002 4001.000000 4 55.299999 2000.500000 2 56.000000 2000.500000 2 56.500000 2000.500000 2 56.900002 6001.500000 6 57.099998 8002.000000 8 57.400002 8002.000000 8 66.400002 4001.000000 4 66.800003 4001.000000 4 67.124998 8002.000000 8 67.450001 4001.000000 4 69.340001 20005.000000 20 70.500000 8002.000000 8 70.900002 18004.500000 18 71.341669 24006.000000 25 76.900002 2000.500000 2 77.099998 2000.500000 2 78.500000 2000.500000 2 78.699997 2000.500000 2 79.000000 2000.500000 2 79.300003 4001.000000 4 79.699997 4001.000000 4 79.900002 4001.000000 4 80.099998 2000.500000 2 81.103449 116029.000000 118 81.800003 4001.000000 4 82.099998 2000.500000 2 82.936364 44011.000000 45 83.800003 4001.000000 4 84.199997 4001.000000 4 84.699997 12003.000000 12 84.921430 28007.000000 29 85.300003 14003.500000 14 89.000000 2000.500000 2 90.000000 2000.500000 2 90.699997 4001.000000 4 91.099998 6001.500000 6 93.020000 20005.000000 20 94.199997 4001.000000 4 95.015386 104026.000000 106 95.800003 4001.000000 4 96.400002 6001.500000 6 97.142857 56014.000000 57 97.900002 4001.000000 4 98.900002 6001.500000 6 99.300003 2000.500000 2 99.500000 4001.000000 4 103.000000 2000.500000 2 103.400002 2000.500000 2 104.875000 32008.000000 33 105.300003 12003.000000 12 106.049999 4001.000000 4 106.500000 8002.000000 8 107.099998 26006.500000 27 108.487500 16004.000000 16 109.072972 148037.000000 151 111.049999 32008.000000 33 111.800003 2000.500000 2 112.450001 4001.000000 4 112.950001 8002.000000 8 113.199997 8002.000000 8 117.300003 2000.500000 2 118.300003 2000.500000 2 118.699997 10002.500000 10 119.099999 50012.500000 51 119.900002 2000.500000 2 120.400002 6001.500000 6 120.984210 76019.000000 78 121.400002 20005.000000 20 121.900002 2000.500000 2 122.224998 8002.000000 8 122.821431 28007.000000 29 123.245833 48012.000000 49 125.124998 16004.000000 16 125.400002 12003.000000 12 127.000000 2000.500000 2 127.300003 2000.500000 2 128.899994 2000.500000 2 129.100006 2000.500000 2 129.500000 2000.500000 2 130.600006 2000.500000 2 131.100006 4001.000000 4 131.300003 4001.000000 4 131.500000 4001.000000 4 132.100006 2000.500000 2 133.121433 28007.000000 29 133.899994 6001.500000 6 135.075000 256064.000000 261 136.199997 4001.000000 4 136.977776 54013.500000 55 138.800003 10002.500000 10 139.300003 4001.000000 4 141.300003 2000.500000 2 144.349998 8002.000000 8 144.833333 12003.000000 12 145.250000 4001.000000 4 145.700005 8002.000000 8 146.100006 10002.500000 10 147.131405 242060.500000 247 147.800003 6001.500000 6 148.150002 8002.000000 8 148.891110 90022.500000 92 149.899994 2000.500000 2 151.107142 28007.000000 29 151.525002 8002.000000 8 153.150002 4001.000000 4 157.500000 4001.000000 4 158.100006 4001.000000 4 158.699997 6001.500000 6 159.066666 12003.000000 12 159.399994 4001.000000 4 159.699997 10002.500000 10 161.084417 308077.000000 315 161.800003 4001.000000 4 162.150002 4001.000000 4 162.500000 4001.000000 4 163.035715 84021.000000 86 164.000000 2000.500000 2 164.500000 4001.000000 4 164.899994 8002.000000 8 165.116671 12003.000000 12 172.000000 4001.000000 4 172.500000 2000.500000 2 172.899994 2000.500000 2 173.150002 4001.000000 4 173.399994 2000.500000 2 173.650002 4001.000000 4 174.049999 8002.000000 8 174.500000 10002.500000 10 175.045003 80020.000000 82 175.949997 8002.000000 8 176.399994 2000.500000 2 176.899994 12003.000000 12 177.360001 20005.000000 20 178.000000 2000.500000 2 178.300003 4001.000000 4 178.949997 4001.000000 4 179.339996 10002.500000 10 182.899994 2000.500000 2 186.300003 2000.500000 2 186.600006 2000.500000 2 187.000002 16004.000000 16 188.349998 8002.000000 8 189.033334 48012.000000 49 190.100006 2000.500000 2 190.600006 6001.500000 6 191.000000 6001.500000 6 191.199997 8002.000000 8 191.399994 4001.000000 4 193.050003 4001.000000 4 193.300003 2000.500000 2 193.500000 2000.500000 2 197.300003 2000.500000 2 199.100006 2000.500000 2 199.300003 2000.500000 2 200.100001 6001.500000 6 201.303225 62015.500000 63 202.100006 2000.500000 2 202.300003 2000.500000 2 203.110527 76019.000000 78 203.520001 20005.000000 20 204.600006 2000.500000 2 204.899994 6001.500000 6 207.250000 8002.000000 8 211.349998 4001.000000 4 213.600006 2000.500000 2 213.800003 8002.000000 8 214.399994 6001.500000 6 215.257143 56014.000000 57 216.100006 4001.000000 4 216.500000 2000.500000 2 217.061903 42010.500000 43 217.525002 16004.000000 16 218.199997 2000.500000 2 218.399994 2000.500000 2 218.600006 4001.000000 4 219.099998 8002.000000 8 219.500000 4001.000000 4 219.699997 2000.500000 2 220.300003 2000.500000 2 220.800003 4001.000000 4 221.133336 12003.000000 12 221.699997 4001.000000 4 223.300003 2000.500000 2 225.000000 2000.500000 2 225.399994 2000.500000 2 227.100006 2000.500000 2 227.600006 2000.500000 2 227.800003 2000.500000 2 229.371425 28007.000000 29 231.200000 10002.500000 10 232.800003 4001.000000 4 233.100006 8002.000000 8 233.500000 6001.500000 6 234.300003 2000.500000 2 235.000000 6001.500000 6 235.600006 4001.000000 4 239.100006 2000.500000 2 239.399994 4001.000000 4 240.899994 2000.500000 2 241.150002 4001.000000 4 242.500000 4001.000000 4 243.276189 84021.000000 86 244.000000 2000.500000 2 245.100006 4001.000000 4 245.699997 2000.500000 2 246.800003 2000.500000 2 247.283335 12003.000000 12 247.525002 8002.000000 8 249.050003 4001.000000 4 249.500000 4001.000000 4 254.300003 2000.500000 2 254.500000 4001.000000 4 255.000000 4001.000000 4 255.300003 10002.500000 10 255.500000 2000.500000 2 255.833328 12003.000000 12 256.399994 6001.500000 6 257.271423 56014.000000 57 257.899994 4001.000000 4 258.200012 2000.500000 2 259.600006 4001.000000 4 259.899994 2000.500000 2 261.308696 46011.500000 47 262.899994 4001.000000 4 263.100006 4001.000000 4 269.200012 2000.500000 2 270.399994 2000.500000 2 270.899994 2000.500000 2 271.299988 8002.000000 8 271.525002 8002.000000 8 272.700012 2000.500000 2 273.100006 2000.500000 2 273.316655 12003.000000 12 273.675011 8002.000000 8 273.899994 4001.000000 4 274.600006 2000.500000 2 274.899994 2000.500000 2 275.299988 12003.000000 12 275.577783 18004.500000 18 276.000000 2000.500000 2 283.200012 4001.000000 4 284.000000 4001.000000 4 284.299988 2000.500000 2 285.100006 10002.500000 10 285.433329 12003.000000 12 286.100006 2000.500000 2 287.235718 56014.000000 57 288.600006 4001.000000 4 289.000000 2000.500000 2 289.399994 6001.500000 6 289.700012 4001.000000 4 295.200012 2000.500000 2 297.399994 2000.500000 2 298.200012 2000.500000 2 299.000000 10002.500000 10 299.283325 12003.000000 12 299.583338 12003.000000 12 301.050003 20005.000000 20 301.437496 16004.000000 16 302.899994 2000.500000 2 303.299988 4001.000000 4 311.299988 2000.500000 2 311.899994 2000.500000 2 313.399994 4001.000000 4 313.600006 4001.000000 4 315.000000 16004.000000 16 315.255554 36009.000000 37 315.500000 14003.500000 14 316.100006 2000.500000 2 317.200012 2000.500000 2 318.000000 2000.500000 2 324.600006 2000.500000 2 327.000000 2000.500000 2 327.200012 4001.000000 4 327.500000 8002.000000 8 329.100006 4001.000000 4 329.299988 2000.500000 2 329.500000 4001.000000 4 337.799988 2000.500000 2 339.500000 2000.500000 2 340.299988 2000.500000 2 341.200012 4001.000000 4 341.583338 12003.000000 12 341.799988 2000.500000 2 353.299988 2000.500000 2 354.500000 6001.500000 6 355.200012 2000.500000 2 355.500000 2000.500000 2 355.799988 2000.500000 2 361.600006 2000.500000 2 369.200012 2000.500000 2 369.500000 2000.500000 2 379.299988 2000.500000 2 379.700012 2000.500000 2 382.374992 8002.000000 8 382.650009 4001.000000 4 382.899994 2000.500000 2 396.200012 4001.000000 4 397.402456 978244.500000 999 398.500000 4001.000000 4 399.399994 2000.500000 2 //

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)