MassBank Record: FFF00004



 Cholesterol; 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: FFF00004
RECORD_TITLE: Cholesterol; LC-APPI-QQ; MS2; CE:30 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 0.820850 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: splash10-00kb-2942000000-af9cc3c672c121907d62 PK$NUM_PEAK: 282 PK$PEAK: m/z int. rel.int. 39.000000 1850.500000 1 39.299999 1850.500000 1 41.066666 11103.000000 1 41.400002 7402.000000 1 42.250000 3701.000000 1 43.266666 22206.000000 1 50.599998 1850.500000 1 52.400002 1850.500000 1 53.000000 3701.000000 1 53.299999 3701.000000 1 54.000000 5551.500000 1 55.067858 155442.000000 8 55.900002 11103.000000 1 57.106928 801266.500000 42 59.200001 1850.500000 1 64.800003 1850.500000 1 65.049999 3701.000000 1 65.300003 1850.500000 1 67.085906 551449.000000 29 69.039083 1373071.000000 72 71.085452 1310154.000000 69 72.400002 3701.000000 1 72.599998 1850.500000 1 74.000000 1850.500000 1 76.199997 1850.500000 1 77.028571 25907.000000 1 77.300003 12953.500000 1 77.500000 5551.500000 1 78.991729 246116.500000 13 81.065683 4389386.000000 230 83.069504 2912687.000000 152 85.084296 801266.500000 42 86.250000 7402.000000 1 87.500000 1850.500000 1 88.699997 1850.500000 1 89.149998 3701.000000 1 89.900002 7402.000000 1 91.011429 388605.000000 20 93.058271 1711712.500000 90 95.036927 7346485.000000 384 97.105931 2933042.500000 153 99.000000 74020.000000 4 103.000000 3701.000000 1 103.400002 14804.000000 1 103.599998 11103.000000 1 104.988727 1772779.000000 93 107.013088 2516680.000000 132 109.051873 8005263.000000 419 111.069341 2076261.000000 109 112.099998 1850.500000 1 112.900002 25907.000000 1 113.119999 27757.500000 1 113.950001 3701.000000 1 115.000000 5551.500000 1 115.325003 7402.000000 1 115.850002 3701.000000 1 116.099998 1850.500000 1 117.000000 31458.500000 2 117.491667 22206.000000 1 119.036384 1698759.000000 89 121.078364 3438229.000000 180 123.024261 3752814.000000 196 125.061317 899343.000000 47 126.250000 7402.000000 1 127.112499 103628.000000 5 128.100006 3701.000000 1 128.399994 1850.500000 1 128.600006 3701.000000 1 128.800003 1850.500000 1 129.100006 5551.500000 1 129.399994 3701.000000 1 129.800003 7402.000000 1 131.066129 229462.000000 12 133.056035 2575896.000000 135 135.042081 7290970.000000 381 137.110714 1450792.000000 76 139.097620 155442.000000 8 140.550003 3701.000000 1 140.849998 3701.000000 1 141.349998 11103.000000 1 142.000000 1850.500000 1 142.399994 7402.000000 1 142.600006 1850.500000 1 143.025002 14804.000000 1 143.374996 7402.000000 1 143.699997 7402.000000 1 145.076777 780911.000000 41 147.080147 10588561.000000 554 149.083686 4718775.000000 247 151.145470 1062187.000000 56 152.000000 1850.500000 1 152.399994 3701.000000 1 152.816668 22206.000000 1 153.180000 37010.000000 2 155.000000 5551.500000 1 155.300003 1850.500000 1 156.000000 1850.500000 1 156.199997 1850.500000 1 156.449997 3701.000000 1 156.699997 7402.000000 1 157.040002 9252.500000 1 159.088672 947456.000000 50 161.079449 11021578.000000 576 163.121141 2205796.000000 115 163.860001 18505.000000 1 164.199997 11103.000000 1 165.118069 901193.500000 47 165.899994 1850.500000 1 166.299998 5551.500000 1 166.600006 1850.500000 1 166.800003 5551.500000 1 167.000000 5551.500000 1 168.500000 1850.500000 1 170.199997 1850.500000 1 170.800003 7402.000000 1 171.300003 11103.000000 1 171.500000 9252.500000 1 172.199997 20355.500000 1 173.089715 647675.000000 34 175.088596 4348675.000000 227 176.287502 14804.000000 1 177.184425 1045532.500000 55 177.899994 12953.500000 1 179.210453 1062187.000000 56 180.300003 1850.500000 1 180.800003 1850.500000 1 181.100006 3701.000000 1 181.449997 7402.000000 1 182.399994 1850.500000 1 183.000000 1850.500000 1 183.399994 1850.500000 1 183.800003 1850.500000 1 184.000000 1850.500000 1 184.300003 1850.500000 1 184.500000 1850.500000 1 185.180952 38860.500000 2 185.966666 33309.000000 2 187.111744 1039981.000000 54 189.131216 3438229.000000 180 191.091667 710592.000000 37 192.100006 7402.000000 1 193.154249 1132506.000000 59 195.100006 1850.500000 1 196.699997 1850.500000 1 197.000000 1850.500000 1 197.250000 3701.000000 1 197.600006 1850.500000 1 198.050003 3701.000000 1 198.500000 1850.500000 1 198.800003 9252.500000 1 199.328572 25907.000000 1 201.114576 2183590.000000 114 203.138538 2986707.000000 156 203.899994 5551.500000 1 205.145378 1321257.000000 69 206.399994 12953.500000 1 207.084000 647675.000000 34 208.199997 1850.500000 1 210.899994 1850.500000 1 211.600006 1850.500000 1 211.899994 1850.500000 1 212.300003 3701.000000 1 213.025806 57365.500000 3 215.135256 3464136.000000 181 216.070004 18505.000000 1 217.142045 1628440.000000 85 219.157292 1421184.000000 74 221.189915 220209.500000 12 226.399994 1850.500000 1 227.100006 9252.500000 1 228.100006 24056.500000 1 228.300003 20355.500000 1 229.178481 2046653.000000 107 230.300003 9252.500000 1 231.167022 347894.000000 18 233.138429 2638813.000000 138 234.000000 3701.000000 1 235.084621 96226.000000 5 237.000000 1850.500000 1 238.250000 3701.000000 1 238.750000 3701.000000 1 239.150002 3701.000000 1 239.399994 3701.000000 1 240.100006 1850.500000 1 241.399994 24056.500000 1 241.800003 7402.000000 1 243.214843 3416023.000000 179 245.302133 780911.000000 41 247.205535 1471147.500000 77 248.275002 14804.000000 1 249.159998 18505.000000 1 249.800003 3701.000000 1 252.100006 1850.500000 1 253.199997 1850.500000 1 254.000000 1850.500000 1 254.500000 3701.000000 1 255.241666 133236.000000 7 257.258762 2809059.000000 147 259.252890 3008913.000000 157 260.299998 16654.500000 1 261.249367 730947.500000 38 262.600006 1850.500000 1 263.000000 5551.500000 1 263.200012 5551.500000 1 264.799988 1850.500000 1 269.050003 7402.000000 1 269.399994 1850.500000 1 270.000000 3701.000000 1 270.399994 5551.500000 1 271.227230 394156.500000 21 272.025002 7402.000000 1 273.295503 1893061.500000 99 274.100006 5551.500000 1 274.500000 1850.500000 1 275.432254 57365.500000 3 277.600006 1850.500000 1 281.299988 1850.500000 1 281.949997 3701.000000 1 282.799988 1850.500000 1 283.075005 7402.000000 1 283.399994 5551.500000 1 285.192308 384904.000000 20 286.175011 7402.000000 1 286.399994 11103.000000 1 287.278877 1980035.000000 104 288.949997 7402.000000 1 289.299988 3701.000000 1 289.700012 7402.000000 1 291.299988 1850.500000 1 296.899994 1850.500000 1 297.449997 3701.000000 1 297.700012 1850.500000 1 298.150009 3701.000000 1 299.224598 346043.500000 18 300.200012 3701.000000 1 301.257144 129535.000000 7 303.000000 1850.500000 1 303.349998 7402.000000 1 306.899994 1850.500000 1 308.949997 3701.000000 1 309.349991 3701.000000 1 311.100006 1850.500000 1 311.399994 3701.000000 1 312.100006 3701.000000 1 313.278687 451522.000000 24 314.200012 1850.500000 1 314.600006 1850.500000 1 315.000000 1850.500000 1 315.200012 1850.500000 1 315.399994 1850.500000 1 315.650009 3701.000000 1 315.899994 1850.500000 1 322.700012 1850.500000 1 324.200012 1850.500000 1 326.449997 7402.000000 1 326.799988 1850.500000 1 327.200000 48113.000000 3 327.528573 25907.000000 1 327.899994 1850.500000 1 328.500000 1850.500000 1 333.000000 1850.500000 1 336.600006 1850.500000 1 339.000000 1850.500000 1 339.500000 5551.500000 1 339.700012 3701.000000 1 340.166667 11103.000000 1 340.649994 7402.000000 1 341.100003 33309.000000 2 341.600006 7402.000000 1 351.200012 11103.000000 1 351.899994 1850.500000 1 353.100006 1850.500000 1 353.449997 3701.000000 1 354.399998 59216.000000 3 366.100006 1850.500000 1 366.399994 1850.500000 1 366.700012 1850.500000 1 367.100006 1850.500000 1 367.299988 1850.500000 1 369.371827 19100861.000000 999 370.750000 3701.000000 1 371.399994 1850.500000 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)