MassBank Record: FFF00003



 Cholesterol; 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: FFF00003
RECORD_TITLE: Cholesterol; LC-APPI-QQ; MS2; CE:40 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$FOCUSED_ION: BASE_PEAK 80.900002 MS$FOCUSED_ION: PRECURSOR_M/Z 369.420000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0532-5910000000-d5b7c9cc810db37cdc45 PK$NUM_PEAK: 281 PK$PEAK: m/z int. rel.int. 39.000000 3701.000000 1 39.299999 3701.000000 1 41.000000 22206.000000 1 41.299999 18505.000000 1 43.052308 240565.000000 14 43.900002 1850.500000 1 44.099998 1850.500000 1 51.099998 3701.000000 1 51.500000 1850.500000 1 52.099998 1850.500000 1 53.100000 14804.000000 1 55.046254 1136207.000000 66 57.094278 2586999.000000 150 58.400002 1850.500000 1 62.799999 1850.500000 1 63.000000 1850.500000 1 63.650000 3701.000000 1 63.900002 3701.000000 1 64.250000 3701.000000 1 64.750000 18505.000000 1 67.083844 3138448.000000 182 69.067922 5699540.000000 330 71.073377 2822012.500000 163 72.033333 11103.000000 1 72.699997 1850.500000 1 74.500000 1850.500000 1 75.099998 1850.500000 1 75.549999 3701.000000 1 75.850002 3701.000000 1 76.224998 7402.000000 1 77.087097 114731.000000 7 77.599998 16654.500000 1 79.020669 1826443.500000 106 81.087531 12198496.000000 706 83.098412 6293550.500000 364 85.047178 917848.000000 53 86.049999 3701.000000 1 87.699997 1850.500000 1 88.300003 3701.000000 1 88.599998 1850.500000 1 89.000000 3701.000000 1 89.700000 29608.000000 2 91.046400 1850500.000000 107 93.083012 6426786.500000 372 95.034199 17250361.000000 999 97.096570 3884199.500000 225 98.000000 9252.500000 1 98.224998 7402.000000 1 98.883335 11103.000000 1 99.199997 12953.500000 1 101.750000 3701.000000 1 102.099998 3701.000000 1 102.300003 1850.500000 1 103.072221 33309.000000 2 105.017750 6380524.000000 370 107.025657 7327980.000000 424 109.068219 14463508.000000 838 111.074441 1158413.000000 67 111.900002 3701.000000 1 112.599998 5551.500000 1 112.922223 16654.500000 1 113.216665 11103.000000 1 114.500000 1850.500000 1 114.875002 7402.000000 1 115.099998 7402.000000 1 117.067742 344193.000000 20 119.024611 5594061.500000 324 121.055794 5173998.000000 300 123.026468 4222841.000000 245 125.024801 231312.500000 13 126.450001 7402.000000 1 126.900002 5551.500000 1 127.325003 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205.146611 436718.000000 25 206.299998 5551.500000 1 207.098915 170246.000000 10 207.899994 1850.500000 1 208.100006 1850.500000 1 208.699997 1850.500000 1 209.100006 1850.500000 1 211.000000 3701.000000 1 211.349998 3701.000000 1 212.199997 1850.500000 1 213.159091 81422.000000 5 215.119813 2372341.000000 137 217.149680 581057.000000 34 218.199997 1850.500000 1 219.166666 344193.000000 20 220.300003 3701.000000 1 220.500000 1850.500000 1 221.115385 48113.000000 3 221.399994 22206.000000 1 221.800003 1850.500000 1 223.199997 1850.500000 1 224.600006 1850.500000 1 225.600006 1850.500000 1 226.000000 1850.500000 1 227.100006 11103.000000 1 227.383329 11103.000000 1 227.600006 1850.500000 1 228.399994 14804.000000 1 229.167193 936353.000000 54 231.123424 205405.500000 12 232.399994 5551.500000 1 233.178047 606964.000000 35 235.079996 18505.000000 1 235.459998 18505.000000 1 236.000000 1850.500000 1 236.399994 1850.500000 1 236.699997 1850.500000 1 237.000000 1850.500000 1 239.000000 11103.000000 1 239.500000 1850.500000 1 240.250000 3701.000000 1 241.199997 18505.000000 1 243.214458 921549.000000 53 245.215586 284977.000000 17 246.100006 3701.000000 1 246.349998 11103.000000 1 247.224710 479279.500000 28 248.300003 1850.500000 1 248.500000 1850.500000 1 249.100006 1850.500000 1 249.600006 1850.500000 1 251.000000 1850.500000 1 253.000000 1850.500000 1 253.199997 5551.500000 1 254.100006 3701.000000 1 255.154168 88824.000000 5 255.500000 25907.000000 2 256.278385 68468.500000 4 257.222467 675432.500000 39 259.278423 1595131.000000 92 260.150009 7402.000000 1 260.700012 1850.500000 1 261.188892 199854.000000 12 262.899994 1850.500000 1 264.600006 1850.500000 1 264.799988 1850.500000 1 266.100006 1850.500000 1 267.500000 1850.500000 1 269.199997 7402.000000 1 270.000000 5551.500000 1 270.399994 1850.500000 1 270.600006 3701.000000 1 271.218180 122133.000000 7 272.150009 3701.000000 1 272.399994 3701.000000 1 273.307548 784612.000000 45 274.799988 3701.000000 1 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