MassBank Record: FFF00044



 24-Ethylepicoprostanol; 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: FFF00044
RECORD_TITLE: 24-Ethylepicoprostanol; LC-APPI-QQ; MS2; CE:50 V; [M-H2O+H]+
DATE: 2016.01.19 (2011.03.01, 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$NAME: 24-Ethylepicoprostanol CH$COMPOUND_CLASS: Natural Product; Sterol CH$FORMULA: C29H52O CH$EXACT_MASS: 416.40182 CH$SMILES: [H]C(C([H])23)(CCC(C)(C4C(C)CCC(C(C)C)CC)C(CC4)3[H])C(C(CC2)1[H])(CCC(O)C1)C CH$IUPAC: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25?,26+,27+,28+,29-/m1/s1 CH$LINK: CAS 5060-24-2 CH$LINK: INCHIKEY LGJMUZUPVCAVPU-RFCGSYLUSA-N
AC$INSTRUMENT: API2000 AC$INSTRUMENT_TYPE: LC-APPI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.820900 min
MS$FOCUSED_ION: BASE_PEAK 95.000000 MS$FOCUSED_ION: PRECURSOR_M/Z 399.500000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-05o1-9400000000-c7d623fec3f1f3ede09f PK$NUM_PEAK: 249 PK$PEAK: m/z int. rel.int. 40.940000 9252.500000 2 41.200001 9252.500000 2 41.450001 3701.000000 1 41.799999 1850.500000 1 42.275000 7402.000000 2 43.023256 159143.000000 40 44.933333 11103.000000 3 51.000000 1850.500000 1 52.599998 1850.500000 1 53.000000 1850.500000 1 53.200001 7402.000000 2 54.000000 7402.000000 2 55.057241 536645.000000 136 55.700001 9252.500000 2 57.123881 619917.500000 157 57.799999 3701.000000 1 58.400002 1850.500000 1 60.099998 1850.500000 1 64.500000 3701.000000 1 64.850002 3701.000000 1 65.099998 1850.500000 1 65.400002 5551.500000 1 65.599998 1850.500000 1 65.850002 14804.000000 4 67.097138 1034429.500000 262 68.000000 12953.500000 3 69.079707 1641393.500000 416 69.900002 16654.500000 4 71.089071 677283.000000 172 71.900002 5551.500000 1 72.199997 3701.000000 1 72.400002 1850.500000 1 76.500000 9252.500000 2 76.800003 9252.500000 2 77.000000 11103.000000 3 77.357144 12953.500000 3 78.099998 9252.500000 2 79.067485 603263.000000 153 81.081185 3186561.000000 808 82.062499 29608.000000 8 83.100403 919698.500000 233 84.400002 7402.000000 2 85.131068 190601.500000 48 86.000000 3701.000000 1 90.992857 103628.000000 26 93.096593 1086243.500000 275 95.035493 3941565.000000 999 97.071296 399708.000000 101 98.400002 1850.500000 1 98.699997 3701.000000 1 99.300003 3701.000000 1 100.199997 1850.500000 1 100.900002 1850.500000 1 101.149998 3701.000000 1 101.400002 1850.500000 1 102.000000 1850.500000 1 105.100000 166545.000000 42 107.021081 1062187.000000 269 109.064592 1902314.000000 482 110.500000 9252.500000 2 111.159999 74020.000000 19 112.500000 3701.000000 1 115.000000 1850.500000 1 116.300003 1850.500000 1 116.599998 1850.500000 1 117.099998 3701.000000 1 117.400002 3701.000000 1 119.057533 135086.500000 34 119.760001 18505.000000 5 121.081590 884539.000000 224 123.026033 447821.000000 114 124.000000 3701.000000 1 124.699997 1850.500000 1 125.000000 5551.500000 1 125.400002 3701.000000 1 127.199997 1850.500000 1 128.000000 1850.500000 1 129.100006 1850.500000 1 129.899994 1850.500000 1 130.100006 1850.500000 1 130.500000 1850.500000 1 130.799998 5551.500000 1 131.199997 9252.500000 2 131.800003 1850.500000 1 133.197826 170246.000000 43 134.000000 12953.500000 3 135.102760 603263.000000 153 135.800003 7402.000000 2 136.000000 9252.500000 2 136.250000 7402.000000 2 137.213334 111030.000000 28 138.899994 1850.500000 1 141.100006 1850.500000 1 142.699997 1850.500000 1 143.199997 1850.500000 1 143.800003 5551.500000 1 144.000000 1850.500000 1 144.199997 3701.000000 1 145.123077 24056.500000 6 146.200001 20355.500000 5 147.118487 220209.500000 56 147.800003 3701.000000 1 148.100006 5551.500000 1 149.115441 503336.000000 128 151.086363 40711.000000 10 151.600006 3701.000000 1 154.800003 1850.500000 1 155.300003 1850.500000 1 157.100006 1850.500000 1 157.349998 3701.000000 1 158.100006 1850.500000 1 158.399994 3701.000000 1 158.600006 7402.000000 2 158.874996 7402.000000 2 159.199997 12953.500000 3 159.833333 11103.000000 3 160.299995 7402.000000 2 161.240000 92525.000000 23 161.899994 1850.500000 1 162.100006 3701.000000 1 162.300003 3701.000000 1 163.200000 116581.500000 30 163.800003 1850.500000 1 164.250000 3701.000000 1 164.600006 3701.000000 1 164.899994 3701.000000 1 165.300003 3701.000000 1 165.500000 1850.500000 1 167.899994 1850.500000 1 170.800003 1850.500000 1 171.899994 1850.500000 1 172.100006 1850.500000 1 172.500000 3701.000000 1 173.099998 7402.000000 2 174.083338 11103.000000 3 174.399994 5551.500000 1 175.052939 62917.000000 16 176.399994 3701.000000 1 176.899994 18505.000000 5 177.276926 24056.500000 6 178.949997 3701.000000 1 179.199997 3701.000000 1 179.600006 3701.000000 1 181.199997 1850.500000 1 182.300003 1850.500000 1 184.899994 3701.000000 1 185.300003 3701.000000 1 187.100006 5551.500000 1 187.300003 5551.500000 1 187.699997 1850.500000 1 187.899994 3701.000000 1 188.199997 3701.000000 1 189.173334 111030.000000 28 190.000000 5551.500000 1 190.800003 3701.000000 1 191.399994 5551.500000 1 193.000000 3701.000000 1 193.399994 1850.500000 1 199.399994 1850.500000 1 201.050003 3701.000000 1 201.500000 1850.500000 1 201.899994 1850.500000 1 202.100006 5551.500000 1 202.500000 1850.500000 1 203.011112 33309.000000 8 204.199997 1850.500000 1 205.100006 3701.000000 1 205.550003 3701.000000 1 207.199997 1850.500000 1 207.399994 1850.500000 1 207.600006 1850.500000 1 212.500000 1850.500000 1 213.000000 1850.500000 1 214.924995 14804.000000 4 215.759998 9252.500000 2 216.199997 7402.000000 2 216.399994 7402.000000 2 216.924995 7402.000000 2 217.325001 7402.000000 2 217.600006 5551.500000 1 218.699997 1850.500000 1 219.500000 5551.500000 1 221.000000 9252.500000 2 221.399994 1850.500000 1 223.600006 1850.500000 1 224.899994 1850.500000 1 226.600006 1850.500000 1 228.300003 1850.500000 1 228.800003 1850.500000 1 229.000000 3701.000000 1 229.199997 1850.500000 1 230.349998 7402.000000 2 230.899994 3701.000000 1 231.225002 14804.000000 4 232.899994 1850.500000 1 233.100006 1850.500000 1 233.300003 3701.000000 1 233.600006 5551.500000 1 235.199997 5551.500000 1 237.300003 1850.500000 1 239.800003 1850.500000 1 242.300003 3701.000000 1 243.300003 3701.000000 1 244.050003 3701.000000 1 244.899994 1850.500000 1 247.000000 1850.500000 1 249.100006 1850.500000 1 249.300003 1850.500000 1 249.600006 1850.500000 1 255.600006 1850.500000 1 256.799988 3701.000000 1 259.200012 5551.500000 1 261.500000 5551.500000 1 268.299988 1850.500000 1 269.399994 1850.500000 1 271.100006 9252.500000 2 273.299988 1850.500000 1 273.500000 3701.000000 1 275.600006 1850.500000 1 285.600006 1850.500000 1 289.449997 3701.000000 1 290.100006 1850.500000 1 294.000000 1850.500000 1 296.600006 1850.500000 1 301.050003 7402.000000 2 301.500000 1850.500000 1 302.600006 1850.500000 1 303.299988 7402.000000 2 303.799988 3701.000000 1 308.000000 1850.500000 1 310.500000 1850.500000 1 315.399994 1850.500000 1 326.200012 1850.500000 1 328.100006 1850.500000 1 329.700012 1850.500000 1 330.200012 1850.500000 1 331.399994 5551.500000 1 333.200012 1850.500000 1 335.849991 3701.000000 1 348.899994 1850.500000 1 353.600006 1850.500000 1 356.299988 1850.500000 1 357.600006 1850.500000 1 359.100006 1850.500000 1 361.799988 1850.500000 1 373.100006 1850.500000 1 384.799988 1850.500000 1 397.700012 1850.500000 1 399.250000 7402.000000 2 //

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