MassBank Record: FFF00018



 Epicoprostanol; 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: FFF00018
RECORD_TITLE: Epicoprostanol; LC-APPI-QQ; MS2; CE:40 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$NAME: Epicoprostanol CH$COMPOUND_CLASS: Natural Product; Sterol CH$FORMULA: C27H48O CH$EXACT_MASS: 388.37052 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/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 CH$LINK: CAS 516-92-7 CH$LINK: LIPIDBANK SST0006 CH$LINK: INCHIKEY QYIXCDOBOSTCEI-UHFFFAOYSA-N
AC$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$FOCUSED_ION: BASE_PEAK 95.099998 MS$FOCUSED_ION: PRECURSOR_M/Z 371.471000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0532-9700000000-8ed759b1e4d576e6476e PK$NUM_PEAK: 326 PK$PEAK: m/z int. rel.int. 37.799999 3701.000000 1 40.299999 1850.500000 1 41.299999 16654.500000 2 41.900002 1850.500000 1 42.846154 48113.000000 5 43.599998 1850.500000 1 44.000000 1850.500000 1 45.250000 3701.000000 1 52.099998 1850.500000 1 52.799999 3701.000000 1 53.099998 1850.500000 1 53.299999 3701.000000 1 53.775000 7402.000000 1 54.000000 5551.500000 1 55.079839 458924.000000 48 57.107059 943755.000000 99 58.000000 1850.500000 1 58.250000 3701.000000 1 58.599998 1850.500000 1 58.799999 1850.500000 1 63.799999 1850.500000 1 64.500000 1850.500000 1 64.766668 11103.000000 1 65.199997 5551.500000 1 65.400002 7402.000000 1 67.075433 1280546.000000 135 69.062085 2342733.000000 246 71.046939 634721.500000 67 72.099998 1850.500000 1 72.300003 5551.500000 1 72.599998 1850.500000 1 72.850002 7402.000000 1 73.149998 3701.000000 1 73.500000 1850.500000 1 75.900002 1850.500000 1 76.400002 1850.500000 1 77.025000 22206.000000 2 79.007165 619917.500000 65 81.081792 6402730.000000 673 83.078764 2753544.000000 289 84.000000 22206.000000 2 85.085088 210957.000000 22 85.800003 1850.500000 1 86.199997 1850.500000 1 88.800003 1850.500000 1 89.099998 1850.500000 1 89.300003 3701.000000 1 89.900002 1850.500000 1 90.320003 18505.000000 2 91.066991 190601.500000 20 93.069548 2333480.500000 245 95.025818 9504168.000000 999 97.076116 1410081.000000 148 99.000000 24056.500000 3 99.900002 1850.500000 1 100.450001 3701.000000 1 101.099998 7402.000000 1 102.500000 5551.500000 1 102.800003 3701.000000 1 103.099998 3701.000000 1 103.400002 1850.500000 1 104.174997 14804.000000 2 105.005107 434867.500000 46 107.022325 2420454.000000 254 109.065085 6317607.000000 664 110.000000 12953.500000 1 111.011765 377502.000000 40 112.099998 1850.500000 1 112.400002 1850.500000 1 112.750000 3701.000000 1 113.000000 3701.000000 1 114.800003 1850.500000 1 117.300003 5551.500000 1 117.800003 7402.000000 1 118.100000 11103.000000 1 118.998572 259070.000000 27 121.082711 2675823.000000 281 123.037879 2198394.000000 231 124.800003 18505.000000 2 125.063635 40711.000000 4 125.300003 22206.000000 2 125.800003 1850.500000 1 126.900002 1850.500000 1 127.300003 1850.500000 1 128.000000 1850.500000 1 128.800003 1850.500000 1 129.300003 3701.000000 1 129.600006 1850.500000 1 130.100006 1850.500000 1 130.300003 1850.500000 1 130.971427 25907.000000 3 131.699997 7402.000000 1 132.991968 460774.500000 48 133.699997 29608.000000 3 135.041118 2979305.000000 313 135.800003 9252.500000 1 137.055813 477429.000000 50 138.150002 3701.000000 1 138.750000 3701.000000 1 139.349998 7402.000000 1 141.300003 1850.500000 1 141.500000 1850.500000 1 142.899994 3701.000000 1 143.199997 1850.500000 1 144.100006 1850.500000 1 145.079309 53664.500000 6 147.080221 336791.000000 35 149.101142 2268713.000000 238 149.899994 9252.500000 1 151.108622 214658.000000 23 152.300003 1850.500000 1 152.899994 1850.500000 1 153.100006 1850.500000 1 153.300003 1850.500000 1 157.100006 1850.500000 1 157.500000 1850.500000 1 157.899994 1850.500000 1 158.300003 5551.500000 1 159.200003 37010.000000 4 161.156025 307183.000000 32 163.106306 1232433.000000 130 163.899994 11103.000000 1 165.025715 129535.000000 14 165.600006 12953.500000 1 166.300003 1850.500000 1 166.500000 1850.500000 1 166.800003 1850.500000 1 168.100006 1850.500000 1 169.199997 1850.500000 1 170.300003 1850.500000 1 171.199997 3701.000000 1 172.050003 3701.000000 1 172.775002 14804.000000 2 173.000000 16654.500000 2 174.000000 16654.500000 2 174.199997 24056.500000 3 175.051110 249817.500000 26 176.071431 25907.000000 3 177.161906 310884.000000 33 178.050003 3701.000000 1 178.399994 3701.000000 1 179.183333 133236.000000 14 180.199997 1850.500000 1 181.100006 3701.000000 1 181.399994 1850.500000 1 184.199997 3701.000000 1 184.500000 5551.500000 1 184.899999 5551.500000 1 185.399994 3701.000000 1 185.949997 3701.000000 1 186.349998 3701.000000 1 187.328570 25907.000000 3 187.899994 12953.500000 1 189.130088 836426.000000 88 191.161647 135086.500000 14 192.100006 1850.500000 1 192.500000 7402.000000 1 193.188635 162844.000000 17 193.699997 3701.000000 1 195.300003 3701.000000 1 197.399994 1850.500000 1 198.699997 1850.500000 1 199.000000 3701.000000 1 199.500000 1850.500000 1 199.849998 3701.000000 1 201.100006 5551.500000 1 201.449997 14804.000000 2 202.100002 25907.000000 3 203.172602 270173.000000 28 204.600006 9252.500000 1 205.070968 114731.000000 12 206.100006 1850.500000 1 206.399994 3701.000000 1 207.070004 37010.000000 4 207.300003 29608.000000 3 207.500000 14804.000000 2 208.300003 1850.500000 1 209.100006 1850.500000 1 209.399994 1850.500000 1 209.600006 1850.500000 1 212.699997 1850.500000 1 213.050003 3701.000000 1 213.300003 1850.500000 1 213.800003 1850.500000 1 214.399994 3701.000000 1 215.036363 81422.000000 9 215.399994 12953.500000 1 216.061539 96226.000000 10 217.062000 185050.000000 19 218.300003 3701.000000 1 219.222414 107329.000000 11 220.000000 5551.500000 1 220.800003 5551.500000 1 221.353844 24056.500000 3 227.199997 3701.000000 1 229.350002 14804.000000 2 230.233332 33309.000000 4 230.945830 44412.000000 5 231.357145 25907.000000 3 232.100006 1850.500000 1 232.300003 1850.500000 1 233.125001 74020.000000 8 234.899994 3701.000000 1 235.400002 7402.000000 1 236.500000 1850.500000 1 237.000000 1850.500000 1 238.699997 1850.500000 1 241.100006 1850.500000 1 241.600006 1850.500000 1 242.199997 1850.500000 1 243.349998 3701.000000 1 243.699997 1850.500000 1 244.050003 3701.000000 1 244.969998 18505.000000 2 245.345451 40711.000000 4 246.907137 25907.000000 3 249.025002 7402.000000 1 249.699997 5551.500000 1 250.199997 1850.500000 1 250.800003 1850.500000 1 251.100006 1850.500000 1 251.899994 1850.500000 1 252.100006 1850.500000 1 252.800003 3701.000000 1 253.800003 1850.500000 1 255.199997 1850.500000 1 256.100006 1850.500000 1 257.000000 1850.500000 1 257.200012 3701.000000 1 257.399994 3701.000000 1 257.750000 3701.000000 1 258.299988 9252.500000 1 258.600006 1850.500000 1 259.091301 42561.500000 4 259.525002 14804.000000 2 260.250000 3701.000000 1 261.195455 81422.000000 9 262.299988 1850.500000 1 262.899994 1850.500000 1 263.100006 3701.000000 1 263.399994 7402.000000 1 266.899994 1850.500000 1 267.200002 5551.500000 1 268.000000 1850.500000 1 269.000000 1850.500000 1 270.899994 1850.500000 1 271.100006 3701.000000 1 271.399994 1850.500000 1 272.299988 1850.500000 1 273.299988 16654.500000 2 273.774994 7402.000000 1 274.500000 1850.500000 1 275.100006 44412.000000 5 275.500000 35159.500000 4 275.899994 3701.000000 1 277.399994 1850.500000 1 280.100006 1850.500000 1 281.799988 1850.500000 1 283.299988 1850.500000 1 283.500000 1850.500000 1 284.799988 1850.500000 1 285.600006 3701.000000 1 286.000000 3701.000000 1 286.200012 1850.500000 1 286.550003 3701.000000 1 287.000000 9252.500000 1 287.500000 5551.500000 1 287.700012 3701.000000 1 288.200012 1850.500000 1 289.149998 37010.000000 4 289.537502 14804.000000 2 289.899994 1850.500000 1 291.100006 1850.500000 1 292.299988 1850.500000 1 292.700012 1850.500000 1 292.899994 1850.500000 1 293.299988 1850.500000 1 293.600006 1850.500000 1 295.700012 1850.500000 1 296.550003 3701.000000 1 297.399994 1850.500000 1 298.600006 1850.500000 1 299.100006 1850.500000 1 300.949997 11103.000000 1 301.299988 11103.000000 1 301.700012 1850.500000 1 301.949997 3701.000000 1 302.899994 1850.500000 1 303.100006 5551.500000 1 303.299988 5551.500000 1 303.600006 3701.000000 1 303.799988 3701.000000 1 310.500000 1850.500000 1 310.899994 1850.500000 1 311.500000 1850.500000 1 311.799988 1850.500000 1 312.799988 1850.500000 1 313.200002 5551.500000 1 314.100006 1850.500000 1 314.299988 3701.000000 1 315.166677 16654.500000 2 315.399994 11103.000000 1 315.899994 3701.000000 1 317.299988 1850.500000 1 327.399994 1850.500000 1 327.899994 1850.500000 1 328.200012 3701.000000 1 328.500000 1850.500000 1 329.150009 7402.000000 1 329.399994 1850.500000 1 329.600006 1850.500000 1 330.700012 1850.500000 1 338.650009 3701.000000 1 339.000000 1850.500000 1 341.299988 1850.500000 1 341.700012 1850.500000 1 342.100006 3701.000000 1 343.299988 1850.500000 1 345.799988 1850.500000 1 353.000000 3701.000000 1 353.500000 1850.500000 1 355.250000 3701.000000 1 355.550003 3701.000000 1 356.224998 14804.000000 2 358.200012 1850.500000 1 371.319406 247967.000000 26 //

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)