MassBank Record: FFF00005



 Cholesterol; LC-APPI-QQ; MS2; CE:20 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00005
RECORD_TITLE: Cholesterol; LC-APPI-QQ; MS2; CE:20 V; [M-H2O+H]+
DATE: 2016.01.19 (2011.01.18, 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$NAME: Cholesterol CH$COMPOUND_CLASS: Natural Product; Sterol CH$FORMULA: C27H46O CH$EXACT_MASS: 386.35487 CH$SMILES: CC(C4)(C(CC(O)C4)=3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1 CH$IUPAC: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1 CH$LINK: CAS 57-88-5 CH$LINK: LIPIDBANK SST9061 CH$LINK: INCHIKEY HVYWMOMLDIMFJA-LBHVWCRMSA-N
AC$INSTRUMENT: API2000, Applied 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$FOCUSED_ION: BASE_PEAK 369.299988 MS$FOCUSED_ION: PRECURSOR_M/Z 369.420000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-014i-0329000000-e487e9836ed859e655f2 PK$NUM_PEAK: 288 PK$PEAK: m/z int. rel.int. 39.000000 1850.500000 1 40.099998 1850.500000 1 40.799999 3701.000000 1 41.200001 3701.000000 1 42.933334 11103.000000 1 43.350000 3701.000000 1 50.700001 1850.500000 1 51.000000 1850.500000 1 52.599998 1850.500000 1 53.100000 5551.500000 1 54.099998 1850.500000 1 54.400002 1850.500000 1 54.887501 14804.000000 1 55.099998 16654.500000 1 55.500000 7402.000000 1 55.900002 1850.500000 1 57.041667 133236.000000 2 57.700001 1850.500000 1 61.500000 1850.500000 1 65.000000 1850.500000 1 65.199997 3701.000000 1 65.500000 1850.500000 1 65.800003 1850.500000 1 66.587499 14804.000000 1 66.892859 25907.000000 1 67.849998 7402.000000 1 68.500000 16654.500000 1 69.139759 153591.500000 2 70.000000 5551.500000 1 71.136904 310884.000000 4 71.900002 1850.500000 1 72.199997 1850.500000 1 76.199997 1850.500000 1 76.800003 3701.000000 1 77.099998 3701.000000 1 78.000000 3701.000000 1 79.099998 16654.500000 1 79.700001 7402.000000 1 81.083334 821622.000000 10 82.099998 11103.000000 1 83.088612 519990.500000 6 85.051145 242415.500000 3 86.000000 1850.500000 1 87.199997 1850.500000 1 90.099998 3701.000000 1 90.300003 5551.500000 1 91.020000 55515.000000 1 91.900002 11103.000000 1 93.062963 299781.000000 4 95.050758 1465596.000000 17 96.000000 11103.000000 1 97.105752 836426.000000 10 97.900002 1850.500000 1 98.099998 5551.500000 1 99.006667 55515.000000 1 99.800003 1850.500000 1 102.599998 1850.500000 1 103.099998 3701.000000 1 103.650000 7402.000000 1 104.996667 333090.000000 4 106.970284 392306.000000 5 109.077126 1893061.500000 22 111.053876 978914.500000 12 112.400002 5551.500000 1 113.041666 44412.000000 1 113.800003 1850.500000 1 114.400002 1850.500000 1 116.099998 1850.500000 1 116.599998 3701.000000 1 116.900002 7402.000000 1 118.099998 9252.500000 1 119.067347 181349.000000 2 120.116665 22206.000000 1 121.062939 1108449.500000 13 123.050505 1099197.000000 13 123.942858 12953.500000 1 125.069893 688386.000000 8 125.900002 5551.500000 1 126.300003 3701.000000 1 127.178571 103628.000000 1 127.800003 1850.500000 1 129.000000 1850.500000 1 129.250000 3701.000000 1 129.800003 3701.000000 1 130.699997 18505.000000 1 131.100006 12953.500000 1 131.800003 7402.000000 1 133.039345 677283.000000 8 135.036957 3745412.000000 44 137.062143 518140.000000 6 138.000000 12953.500000 1 138.325001 7402.000000 1 139.050962 192452.000000 2 140.300003 3701.000000 1 140.550003 3701.000000 1 141.050003 7402.000000 1 142.500000 3701.000000 1 143.050003 3701.000000 1 143.600006 3701.000000 1 144.050003 7402.000000 1 144.795238 77721.000000 1 145.386488 136937.000000 2 147.086921 4272804.500000 51 149.051803 1950427.000000 23 149.800003 11103.000000 1 150.230769 24056.500000 1 151.108696 638422.500000 8 152.100006 1850.500000 1 152.399994 3701.000000 1 153.125925 99927.000000 1 154.199997 1850.500000 1 154.799998 5551.500000 1 155.100006 1850.500000 1 156.300003 1850.500000 1 156.800003 1850.500000 1 157.100006 5551.500000 1 157.600006 1850.500000 1 158.000000 5551.500000 1 159.070887 292379.000000 3 161.077728 6613687.000000 78 163.086364 732798.000000 9 165.097711 808668.500000 10 166.300003 3701.000000 1 166.500000 1850.500000 1 166.699997 5551.500000 1 167.300003 11103.000000 1 168.899994 3701.000000 1 169.100006 1850.500000 1 170.199997 1850.500000 1 170.399994 1850.500000 1 170.699997 5551.500000 1 171.300000 9252.500000 1 171.699997 3701.000000 1 173.216131 114731.000000 1 175.114576 2005942.000000 24 176.300003 5551.500000 1 177.136065 451522.000000 5 177.924995 7402.000000 1 179.123690 953007.500000 11 180.050003 3701.000000 1 180.300003 1850.500000 1 180.500000 1850.500000 1 180.699997 3701.000000 1 181.000000 9252.500000 1 181.449997 11103.000000 1 183.150002 3701.000000 1 183.899994 1850.500000 1 185.000000 5551.500000 1 185.300003 9252.500000 1 185.899994 5551.500000 1 187.159997 277575.000000 3 189.137807 1957829.000000 23 191.105102 362698.000000 4 191.899994 1850.500000 1 193.169191 708741.500000 8 194.000000 1850.500000 1 195.349998 7402.000000 1 198.000000 1850.500000 1 198.600006 1850.500000 1 199.033335 11103.000000 1 199.300003 9252.500000 1 199.500000 7402.000000 1 200.012499 29608.000000 1 201.119185 771658.500000 9 201.966665 11103.000000 1 203.150001 1717264.000000 20 205.126830 758705.000000 9 206.000000 1850.500000 1 207.046053 281276.000000 3 208.199997 1850.500000 1 208.699997 1850.500000 1 209.600006 1850.500000 1 211.399994 1850.500000 1 213.040002 18505.000000 1 213.359998 18505.000000 1 215.126383 2005942.000000 24 217.115870 851230.000000 10 219.152333 1110300.000000 13 220.366664 11103.000000 1 221.203175 233163.000000 3 223.500000 1850.500000 1 224.000000 1850.500000 1 225.100006 1850.500000 1 226.800003 1850.500000 1 227.000000 1850.500000 1 227.299997 12953.500000 1 228.066671 11103.000000 1 229.149733 1045532.500000 12 231.180283 262771.000000 3 231.849998 3701.000000 1 233.167621 2388995.500000 28 234.300003 5551.500000 1 235.136956 340492.000000 4 238.100006 1850.500000 1 238.399994 1850.500000 1 240.399994 3701.000000 1 241.146667 166545.000000 2 243.197114 2564793.000000 30 244.000000 5551.500000 1 245.207961 581057.000000 7 247.235112 1317556.000000 16 248.457144 25907.000000 1 249.100006 9252.500000 1 249.386665 27757.500000 1 249.724998 7402.000000 1 250.300003 1850.500000 1 250.600006 1850.500000 1 251.100006 1850.500000 1 251.600006 1850.500000 1 253.699997 1850.500000 1 253.899994 1850.500000 1 254.300003 1850.500000 1 255.147725 81422.000000 1 256.212503 59216.000000 1 257.241948 1976334.000000 23 259.241667 2309424.000000 27 260.200012 5551.500000 1 261.255446 373801.000000 4 262.799988 1850.500000 1 263.200012 1850.500000 1 269.050003 3701.000000 1 269.449997 3701.000000 1 270.200012 3701.000000 1 270.500000 5551.500000 1 271.274579 218359.000000 3 272.200012 5551.500000 1 272.424995 7402.000000 1 273.272883 1200974.500000 14 274.500000 1850.500000 1 275.226664 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