MassBank Record: FFF00285



 Oseltamivir; LC-APPI-QQ; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00285
RECORD_TITLE: Oseltamivir; LC-APPI-QQ; MS
DATE: 2016.01.19 (2011.04.26)
AUTHORS: , Atsushi Yamamoto
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$NAME: Oseltamivir CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C16H28N2O4 CH$EXACT_MASS: 312.20491 CH$SMILES: CCOC(=O)C(C1)=CC(OC(CC)CC)C(NC(C)=O)C(N)1 CH$IUPAC: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 CH$LINK: CAS 196618-13-0 CH$LINK: INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N CH$LINK: COMPTOX DTXSID9044291
AC$INSTRUMENT: API2000, Applied AC$INSTRUMENT_TYPE: LC-APPI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.821100 min
MS$FOCUSED_ION: BASE_PEAK 313.299988 MS$FOCUSED_ION: ION_TYPE [M+H]+ MS$FOCUSED_ION: PRECURSOR_M/Z 313.3
PK$SPLASH: splash10-03di-0098000000-3690f86c0973ecc40f02 PK$NUM_PEAK: 139 PK$PEAK: m/z int. rel.int. 201.110563 4054026.000000 12 202.113267 1696848.000000 5 203.104057 5030514.000000 15 205.114570 56020996.500000 166 206.088757 22141065.000000 66 207.121595 15575784.000000 46 208.128842 28840413.000000 85 209.130747 12124059.000000 36 211.138743 13820907.000000 41 212.155321 3797898.000000 11 213.103118 5454726.000000 16 214.173009 2939469.000000 9 215.129904 6564280.500000 19 216.130770 1547773.500000 5 217.134506 2447223.000000 7 219.112030 11692843.500000 35 221.110585 17334663.000000 51 222.134969 3913956.000000 12 223.141919 11043519.000000 33 225.176555 120627283.500000 357 227.154201 5524761.000000 16 228.154883 2049024.000000 6 229.143979 3489744.000000 10 230.152652 1056528.000000 3 231.143842 2583291.000000 8 233.133608 2792395.500000 8 235.110150 4120059.000000 12 237.152088 13658826.000000 40 238.110594 4004001.000000 12 239.153682 5447722.500000 16 240.177237 3375687.000000 10 241.200119 3361680.000000 10 243.190141 11771883.000000 35 244.203708 1942971.000000 6 245.164706 2483241.000000 7 246.164404 722361.000000 2 247.143506 1740870.000000 5 249.128749 2255127.000000 7 250.080087 914457.000000 3 251.130457 2713356.000000 8 252.150745 2685342.000000 8 253.150151 3973986.000000 12 254.152178 2067033.000000 6 255.149297 3133566.000000 9 256.135748 1298649.000000 4 257.141073 1938969.000000 6 258.159557 2078038.500000 6 259.169965 1698849.000000 5 261.127960 1402701.000000 4 263.130514 2177088.000000 6 265.150841 2857428.000000 8 266.122038 844422.000000 3 267.138137 2492245.500000 7 268.127500 1200600.000000 4 269.161085 2509254.000000 7 271.145501 1956978.000000 6 272.166371 2261130.000000 7 273.196561 2211105.000000 7 274.188494 730365.000000 2 275.139306 1066533.000000 3 277.166421 1632816.000000 5 279.170394 7272634.500000 22 281.181317 2977488.000000 9 283.161193 2181090.000000 6 285.182608 2025012.000000 6 287.211874 1600800.000000 5 288.186230 610305.000000 2 289.211050 1285642.500000 4 291.197386 1377688.500000 4 293.171676 1158579.000000 3 295.252395 10693344.000000 32 296.249258 9432714.000000 28 297.204253 3575787.000000 11 299.262020 8856426.000000 26 301.196831 1199599.500000 4 303.203738 856428.000000 3 304.253779 450225.000000 1 305.261703 658329.000000 2 306.241176 442221.000000 1 307.200718 698349.000000 2 309.234665 1477738.500000 4 311.222046 2024011.500000 6 313.299631 337423627.500000 999 318.280315 254127.000000 1 319.241102 618309.000000 2 320.279886 348174.000000 1 321.247039 574287.000000 2 322.208985 256128.000000 1 323.230967 662331.000000 2 325.266785 3367683.000000 10 327.240022 1824912.000000 5 328.227796 572286.000000 2 329.212538 1316658.000000 4 331.192383 1234617.000000 4 332.224000 525262.500000 2 333.171727 428214.000000 1 334.265855 246123.000000 1 335.246975 926463.000000 3 336.271237 299149.500000 1 337.280787 406203.000000 1 339.247323 934467.000000 3 341.249225 839419.500000 2 343.192069 542271.000000 2 344.290208 388194.000000 1 345.220203 693346.500000 2 347.224769 541270.500000 2 349.254310 464232.000000 1 351.306318 728364.000000 2 353.359158 6173085.000000 18 355.253845 884442.000000 3 356.342294 610305.000000 2 357.288732 568284.000000 2 359.205716 350175.000000 1 360.411262 71035.500000 1 361.214576 343171.500000 1 363.200749 534267.000000 2 364.291260 183091.500000 1 365.324137 464232.000000 1 367.357957 73432698.000000 217 368.360769 31683834.000000 94 371.261877 661330.500000 2 372.259442 286143.000000 1 373.238323 334167.000000 1 374.238462 208104.000000 1 375.236655 251125.500000 1 377.223178 302151.000000 1 379.309593 271135.500000 1 380.280853 94047.000000 1 381.351094 1462731.000000 4 383.301566 511255.500000 2 385.404302 372186.000000 1 387.338150 1038519.000000 3 388.273512 302151.000000 1 389.284508 284142.000000 1 391.378720 1936968.000000 6 395.317411 425212.500000 1 396.362263 212106.000000 1 397.298096 420210.000000 1 399.340619 6665331.000000 20 //

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)