MassBank Record: FFF00039



 Cholestanol; 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: FFF00039
RECORD_TITLE: Cholestanol; LC-APPI-QQ; MS2; CE:30 V; [M-H2O+H]+
DATE: 2016.01.19 (2011.01.24, 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$NAME: Cholestanol CH$COMPOUND_CLASS: Natural Product; Sterol CH$FORMULA: C27H48O CH$EXACT_MASS: 388.37052 CH$SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)O)C2)C1 CH$IUPAC: InChI=1S/C27H48O/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/h18-25,28H,6-17H2,1-5H3/t19?,20-,21-,22?,23?,24?,25?,26?,27?/m0/s1 CH$LINK: CAS 80-97-7 CH$LINK: LIPIDBANK SST0005 CH$LINK: INCHIKEY QYIXCDOBOSTCEI-JKUMBUQESA-N
AC$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 0.820867 min
MS$FOCUSED_ION: BASE_PEAK 94.800003 MS$FOCUSED_ION: PRECURSOR_M/Z 371.451000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-006t-4921000000-f52ebc07407b583e8068 PK$NUM_PEAK: 311 PK$PEAK: m/z int. rel.int. 38.900002 1850.500000 1 40.099998 1850.500000 1 40.599998 1850.500000 1 41.166667 11103.000000 2 42.200001 1850.500000 1 42.725000 7402.000000 1 43.155555 16654.500000 3 52.599998 1850.500000 1 53.000000 1850.500000 1 53.200001 1850.500000 1 54.200001 3701.000000 1 55.005769 96226.000000 15 55.700001 3701.000000 1 55.900002 5551.500000 1 57.108750 296080.000000 47 58.299999 1850.500000 1 59.200001 3701.000000 1 63.400002 1850.500000 1 64.400002 1850.500000 1 64.800003 1850.500000 1 65.099998 5551.500000 1 65.500000 3701.000000 1 66.183331 11103.000000 2 67.050485 381203.000000 61 69.055702 843828.000000 134 70.099998 5551.500000 1 71.098830 316435.500000 50 72.500000 1850.500000 1 72.875002 7402.000000 1 73.199997 1850.500000 1 74.000000 1850.500000 1 75.400002 1850.500000 1 76.000000 1850.500000 1 77.000000 7402.000000 1 77.750000 7402.000000 1 79.071591 162844.000000 26 81.063386 3082933.000000 491 83.085791 1380473.000000 220 84.142856 12953.500000 2 85.003670 201704.500000 32 85.800003 3701.000000 1 88.750000 3701.000000 1 89.000000 3701.000000 1 90.099998 3701.000000 1 91.151852 49963.500000 8 93.137183 656927.500000 105 95.028559 6278746.500000 999 97.073201 1491503.000000 237 97.800003 7402.000000 1 98.900002 12953.500000 2 99.189997 18505.000000 3 100.500000 1850.500000 1 101.000000 3701.000000 1 101.199997 1850.500000 1 101.400002 1850.500000 1 102.800003 1850.500000 1 103.199997 1850.500000 1 103.599998 1850.500000 1 104.400002 3701.000000 1 105.140000 74020.000000 12 107.007593 999270.000000 159 109.071119 4946386.500000 787 111.081086 1125104.000000 179 111.900002 3701.000000 1 112.300003 3701.000000 1 112.649998 3701.000000 1 113.000000 16654.500000 3 113.316669 11103.000000 2 113.699997 1850.500000 1 115.000000 1850.500000 1 116.599998 5551.500000 1 117.900002 5551.500000 1 118.199997 5551.500000 1 119.061819 101777.500000 16 119.820000 18505.000000 3 121.080645 1778330.500000 283 123.057153 2612906.000000 416 125.071621 273874.000000 44 126.400002 1850.500000 1 126.800003 1850.500000 1 127.049999 18505.000000 3 128.399994 3701.000000 1 128.600006 1850.500000 1 128.899994 7402.000000 1 129.500000 1850.500000 1 130.800003 1850.500000 1 131.000000 1850.500000 1 131.199997 5551.500000 1 131.699997 3701.000000 1 131.949997 11103.000000 2 133.114772 162844.000000 26 135.051906 2816461.000000 448 137.151917 1254639.000000 200 138.000000 1850.500000 1 138.300003 3701.000000 1 138.600006 9252.500000 1 139.100005 27757.500000 4 140.600006 1850.500000 1 140.899994 3701.000000 1 141.250000 7402.000000 1 141.600006 1850.500000 1 142.399994 1850.500000 1 142.600006 1850.500000 1 143.000000 1850.500000 1 144.500000 3701.000000 1 145.160001 18505.000000 3 147.131280 390455.500000 62 149.109080 3057026.000000 486 151.161182 877137.000000 140 151.800003 3701.000000 1 152.899994 16654.500000 3 153.199997 7402.000000 1 154.800003 3701.000000 1 155.100006 5551.500000 1 155.399994 5551.500000 1 155.600006 1850.500000 1 156.000000 1850.500000 1 156.500000 1850.500000 1 156.899994 1850.500000 1 157.100006 1850.500000 1 158.199997 3701.000000 1 158.800003 5551.500000 1 159.100006 5551.500000 1 159.349998 11103.000000 2 160.100006 9252.500000 1 161.072414 375651.500000 60 163.147530 2172487.000000 346 165.112903 573655.000000 91 166.899994 7402.000000 1 167.250000 7402.000000 1 169.300003 1850.500000 1 170.950001 7402.000000 1 173.312500 14804.000000 2 173.750000 11103.000000 2 174.199997 3701.000000 1 175.116393 451522.000000 72 176.062504 14804.000000 2 176.300003 12953.500000 2 177.203039 1217629.000000 194 179.188271 599562.000000 95 180.750000 3701.000000 1 181.100006 3701.000000 1 181.399994 3701.000000 1 183.300003 1850.500000 1 184.750000 3701.000000 1 185.000000 5551.500000 1 186.100006 1850.500000 1 186.800003 5551.500000 1 187.299995 7402.000000 1 187.800003 3701.000000 1 189.154399 1387875.000000 221 191.135598 571804.500000 91 191.899994 3701.000000 1 193.154167 532944.000000 85 194.000000 1850.500000 1 195.199997 1850.500000 1 195.500000 1850.500000 1 197.399994 3701.000000 1 199.000000 5551.500000 1 199.300003 1850.500000 1 199.500000 3701.000000 1 201.199997 5551.500000 1 201.399994 7402.000000 1 201.949997 11103.000000 2 203.117011 804967.500000 128 204.250000 3701.000000 1 205.166782 534794.500000 85 206.000000 1850.500000 1 207.176316 703190.000000 112 208.500000 1850.500000 1 212.949997 3701.000000 1 213.199997 1850.500000 1 214.800000 9252.500000 1 215.100006 11103.000000 2 215.428569 12953.500000 2 216.000000 12953.500000 2 216.258334 22206.000000 4 217.195651 851230.000000 135 219.199126 423764.500000 67 220.199997 3701.000000 1 221.140000 185050.000000 29 222.199997 1850.500000 1 222.899994 1850.500000 1 223.100006 1850.500000 1 226.800003 3701.000000 1 227.199997 3701.000000 1 227.399994 1850.500000 1 228.899994 3701.000000 1 229.199997 1850.500000 1 229.399994 3701.000000 1 229.600006 1850.500000 1 230.000000 1850.500000 1 231.186174 401558.500000 64 231.899994 5551.500000 1 232.200000 9252.500000 1 233.204123 538495.500000 86 234.399994 3701.000000 1 235.248647 68468.500000 11 238.800003 1850.500000 1 240.699997 1850.500000 1 241.300003 7402.000000 1 241.600006 7402.000000 1 243.200002 5551.500000 1 243.600006 1850.500000 1 243.899994 1850.500000 1 244.100006 1850.500000 1 244.300003 1850.500000 1 244.500000 1850.500000 1 245.249297 262771.000000 42 245.899994 1850.500000 1 246.199997 1850.500000 1 247.232950 482980.500000 77 248.000000 3701.000000 1 248.300003 3701.000000 1 248.650002 3701.000000 1 249.000000 20355.500000 3 249.349998 33309.000000 5 249.600006 5551.500000 1 249.800003 3701.000000 1 251.100006 3701.000000 1 254.800003 1850.500000 1 255.000000 1850.500000 1 255.399994 1850.500000 1 256.000000 1850.500000 1 256.700012 3701.000000 1 257.250000 14804.000000 2 257.849991 3701.000000 1 258.250000 3701.000000 1 259.198677 279425.500000 44 260.100006 5551.500000 1 260.600006 5551.500000 1 261.305209 568103.500000 90 262.700012 1850.500000 1 263.050003 18505.000000 3 263.445451 40711.000000 6 266.399994 1850.500000 1 267.000000 7402.000000 1 267.299988 3701.000000 1 268.500000 1850.500000 1 268.899994 3701.000000 1 269.100006 1850.500000 1 271.349991 3701.000000 1 271.700012 1850.500000 1 272.299988 1850.500000 1 273.294116 94375.500000 15 275.244827 214658.000000 34 277.100006 9252.500000 1 277.449997 11103.000000 2 277.700012 3701.000000 1 278.399994 3701.000000 1 278.799988 1850.500000 1 279.050003 3701.000000 1 279.700012 1850.500000 1 279.949997 3701.000000 1 280.200012 1850.500000 1 282.799988 1850.500000 1 284.799988 1850.500000 1 285.200012 3701.000000 1 286.200012 3701.000000 1 286.500000 5551.500000 1 287.194120 125834.000000 20 288.299998 5551.500000 1 289.282431 136937.000000 22 290.100006 1850.500000 1 291.500000 1850.500000 1 291.700012 1850.500000 1 293.100006 1850.500000 1 298.200012 1850.500000 1 298.799988 1850.500000 1 299.000000 1850.500000 1 299.500000 1850.500000 1 300.100006 5551.500000 1 301.000000 46262.500000 7 301.399994 48113.000000 8 302.200012 1850.500000 1 303.033335 22206.000000 4 303.459998 18505.000000 3 307.000000 1850.500000 1 311.100006 1850.500000 1 313.299988 1850.500000 1 314.150009 3701.000000 1 314.449997 3701.000000 1 315.292857 155442.000000 25 325.000000 1850.500000 1 325.299988 1850.500000 1 328.000000 1850.500000 1 328.200012 1850.500000 1 328.399994 1850.500000 1 329.200012 11103.000000 2 329.799988 3701.000000 1 335.200012 1850.500000 1 338.100006 1850.500000 1 339.100006 1850.500000 1 341.250000 3701.000000 1 342.349991 3701.000000 1 342.600006 1850.500000 1 343.200012 3701.000000 1 352.200012 1850.500000 1 352.899994 5551.500000 1 353.399994 9252.500000 1 355.000000 1850.500000 1 355.299988 1850.500000 1 355.500000 1850.500000 1 356.299988 3701.000000 1 356.500000 3701.000000 1 368.200012 1850.500000 1 369.299988 1850.500000 1 369.550003 3701.000000 1 370.000000 5551.500000 1 371.419200 5590360.500000 889 372.550003 3701.000000 1 //

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