MassBank Record: FFF00002



 Cholesterol; LC-APPI-QQ; MS2; CE:50 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00002
RECORD_TITLE: Cholesterol; LC-APPI-QQ; MS2; CE:50 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$FOCUSED_ION: BASE_PEAK 94.800003 MS$FOCUSED_ION: PRECURSOR_M/Z 369.420000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0apj-9800000000-c8f9bea33eea63d2ebb0 PK$NUM_PEAK: 318 PK$PEAK: m/z int. rel.int. 38.099998 1850.500000 1 38.500000 1850.500000 1 38.850000 7402.000000 1 39.299999 7402.000000 1 39.700001 1850.500000 1 40.000000 1850.500000 1 41.082222 166545.000000 9 41.624999 7402.000000 1 43.077056 854931.000000 47 43.850000 3701.000000 1 44.099998 3701.000000 1 50.400000 5551.500000 1 50.750000 3701.000000 1 51.099998 5551.500000 1 51.799999 1850.500000 1 52.100000 5551.500000 1 52.799999 7402.000000 1 53.299999 25907.000000 1 55.058566 3715804.000000 203 57.093949 3608475.000000 197 58.074999 7402.000000 1 58.299999 5551.500000 1 58.799999 1850.500000 1 60.799999 1850.500000 1 61.299999 1850.500000 1 63.199999 5551.500000 1 63.800001 5551.500000 1 64.099998 7402.000000 1 64.400002 9252.500000 1 67.069510 6724717.000000 367 69.068985 8221771.500000 448 71.088956 2446361.000000 133 72.300003 3701.000000 1 72.500000 1850.500000 1 74.450001 3701.000000 1 74.699997 1850.500000 1 75.400002 1850.500000 1 75.599998 5551.500000 1 75.875002 7402.000000 1 77.057608 340492.000000 19 79.002067 5014855.000000 273 81.078161 16861756.000000 919 83.089546 5098127.500000 278 85.083224 562552.000000 31 86.000000 3701.000000 1 86.199997 1850.500000 1 87.000000 1850.500000 1 87.500000 3701.000000 1 87.900002 1850.500000 1 88.099998 3701.000000 1 88.800003 3701.000000 1 91.029258 5161044.500000 281 93.071793 11047485.000000 602 95.047526 18323651.000000 999 97.092618 2155832.500000 118 97.900002 7402.000000 1 98.099998 3701.000000 1 98.400002 3701.000000 1 98.850002 3701.000000 1 99.450001 7402.000000 1 101.199997 1850.500000 1 101.500000 7402.000000 1 102.000000 3701.000000 1 105.001976 11798788.000000 643 107.023438 8527104.000000 465 109.071261 11950529.000000 652 111.072632 527392.500000 29 112.199997 1850.500000 1 112.400002 1850.500000 1 112.750000 7402.000000 1 113.450001 3701.000000 1 114.988889 33309.000000 2 117.081140 843828.000000 46 119.020730 7909037.000000 431 121.045455 3826834.000000 209 123.028004 2048503.500000 112 123.900002 5551.500000 1 124.199997 1850.500000 1 124.599998 11103.000000 1 125.137500 29608.000000 2 125.699997 3701.000000 1 125.900002 1850.500000 1 126.199997 1850.500000 1 126.500000 3701.000000 1 127.199997 3701.000000 1 127.699997 7402.000000 1 128.150002 22206.000000 1 128.968749 118432.000000 6 131.095190 1308303.500000 71 133.083542 5037061.000000 275 135.039983 4396788.000000 240 137.154651 318286.000000 17 138.199997 1850.500000 1 138.750000 3701.000000 1 139.399994 1850.500000 1 140.349998 3701.000000 1 140.800003 1850.500000 1 141.300003 3701.000000 1 141.900000 12953.500000 1 143.137235 173947.000000 9 145.062295 2257610.000000 123 147.085563 8382765.000000 457 149.089309 1765377.000000 96 151.133334 88824.000000 5 152.699997 1850.500000 1 153.300003 1850.500000 1 154.199997 3701.000000 1 154.500000 3701.000000 1 154.699997 3701.000000 1 155.299998 11103.000000 1 155.600006 1850.500000 1 156.033335 11103.000000 1 157.084782 170246.000000 9 158.060004 74020.000000 4 159.094898 1813490.000000 99 161.092967 4578137.000000 250 163.156411 433017.000000 24 164.000000 3701.000000 1 164.199997 3701.000000 1 164.525002 7402.000000 1 164.842856 25907.000000 1 165.271430 25907.000000 1 165.600006 5551.500000 1 166.500000 1850.500000 1 167.500000 5551.500000 1 168.699997 1850.500000 1 168.899994 1850.500000 1 169.100006 3701.000000 1 169.399994 1850.500000 1 169.699997 1850.500000 1 170.300003 5551.500000 1 171.069565 85123.000000 5 172.200000 37010.000000 2 173.115111 832725.000000 45 175.089856 1276845.000000 70 176.199997 3701.000000 1 177.192594 99927.000000 5 177.899994 1850.500000 1 178.199997 1850.500000 1 179.031579 35159.500000 2 179.458331 22206.000000 1 181.000000 3701.000000 1 181.500000 1850.500000 1 182.800003 1850.500000 1 183.100006 5551.500000 1 183.500000 3701.000000 1 183.849998 7402.000000 1 184.100006 7402.000000 1 185.240000 111030.000000 6 187.108242 673582.000000 37 187.862497 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219.416662 11103.000000 1 220.300003 1850.500000 1 220.699997 3701.000000 1 221.100006 1850.500000 1 221.500000 1850.500000 1 222.699997 1850.500000 1 224.750000 3701.000000 1 225.500000 1850.500000 1 225.849998 3701.000000 1 226.199997 1850.500000 1 227.000000 5551.500000 1 227.199997 12953.500000 1 227.987501 14804.000000 1 228.500000 5551.500000 1 229.144002 92525.000000 5 229.849998 3701.000000 1 230.100006 1850.500000 1 230.989999 18505.000000 1 231.349998 22206.000000 1 232.399994 3701.000000 1 233.244444 33309.000000 2 235.000000 1850.500000 1 235.300003 3701.000000 1 235.600006 1850.500000 1 238.399994 1850.500000 1 239.199997 1850.500000 1 239.399994 1850.500000 1 240.100006 1850.500000 1 240.899994 12953.500000 1 241.200001 20355.500000 1 241.525002 7402.000000 1 242.300003 3701.000000 1 243.272882 109179.500000 6 244.199997 1850.500000 1 244.399994 1850.500000 1 245.399994 31458.500000 2 245.750000 3701.000000 1 247.022224 16654.500000 1 247.399996 16654.500000 1 248.199997 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