ACCESSION: MSBNK-PFOS_research_group-FFF00292
RECORD_TITLE: Oseltamivir acid; LC-APPI-QQ; MS
DATE: 2016.01.19 (Created 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$NAME: Oseltamivir acid
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₁₄H₂₄N₂O₄
CH$EXACT_MASS: 284.17361
CH$SMILES: CCC(CC)OC(C=1)C(NC(C)=O)C(N)CC(C(O)=O)1
CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
CH$LINK: CAS 187227-45-8
CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N
CH$LINK: COMPTOX DTXSID50171996

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 0.821083 min

MS$FOCUSED_ION: BASE_PEAK 285.100006
MS$FOCUSED_ION: ION_TYPE [M+H]+

PK$SPLASH: splash10-000i-0092000000-084c5df762d6235a6c72
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
  201.123232 3281640.000000 19
  202.082367 1259629.500000 7
  203.111997 3777888.000000 22
  205.115084 13703848.500000 80
  207.130913 4162080.000000 24
  209.142443 5666832.000000 33
  211.127341 6323160.000000 37
  213.102299 4439218.500000 26
  215.128544 17602797.000000 103
  217.148953 2963481.000000 17
  219.107465 4208103.000000 25
  221.110165 3759879.000000 22
  223.143734 4088043.000000 24
  224.170468 1964982.000000 12
  225.164067 3630814.500000 21
  226.185919 1946973.000000 11
  227.157109 2547273.000000 15
  228.162989 1432716.000000 8
  229.157803 2641320.000000 16
  230.194211 829414.500000 5
  231.145293 3507753.000000 21
  232.157865 1068534.000000 6
  233.145430 2583291.000000 15
  235.129784 2593296.000000 15
  237.155330 8081038.500000 47
  239.163699 3169584.000000 19
  240.189570 1534767.000000 9
  241.234938 2577288.000000 15
  243.173376 2157078.000000 13
  244.163085 726363.000000 4
  245.165078 2183091.000000 13
  247.175359 2087043.000000 12
  249.147004 2137068.000000 13
  251.155868 2489244.000000 15
  252.173902 843421.500000 5
  253.154446 2284141.500000 13
  255.184933 2855427.000000 17
  256.216997 1212606.000000 7
  257.190725 1876938.000000 11
  258.159879 992496.000000 6
  259.180388 1703851.500000 10
  261.153618 1755877.500000 10
  263.178966 2188093.500000 13
  265.175932 2735367.000000 16
  267.179612 5054526.000000 30
  268.184706 8544270.000000 50
  269.212687 4416207.000000 26
  271.174387 1796898.000000 11
  273.218874 2809404.000000 16
  275.179404 1175587.500000 7
  276.200000 525262.500000 3
  277.153744 1362681.000000 8
  279.156813 3553776.000000 21
  281.179034 1698849.000000 10
  283.193921 2600299.500000 15
  285.213822 170227071.000000 999
  289.225350 1144572.000000 7
  291.234775 1087543.500000 6
  293.215800 962481.000000 6
  295.203113 1028514.000000 6
  297.256564 2294146.500000 13
  299.260000 2751375.000000 16
  301.202773 1010505.000000 6
  302.277006 374187.000000 2
  303.226569 956478.000000 6
  304.279866 298149.000000 2
  305.227605 710355.000000 4
  307.265761 4050024.000000 24
  309.283941 822411.000000 5
  311.287179 1404702.000000 8
  313.298237 2156077.500000 13
  315.310548 1877938.500000 11
  317.238758 774387.000000 5
  319.208362 574287.000000 3
  320.252543 236118.000000 1
  321.288960 616308.000000 4
  323.229767 3871935.000000 23
  325.294464 2313156.000000 14
  326.336553 673336.500000 4
  327.302939 1157578.500000 7
  329.270822 802401.000000 5
  330.282179 303151.500000 2
  331.201110 541270.500000 3
  333.226267 434217.000000 3
  335.276285 506253.000000 3
  337.258271 671335.500000 4
  339.324956 33916950.000000 199
  343.254916 590295.000000 3
  344.311023 254127.000000 1
  345.265086 464232.000000 3
  347.230703 469234.500000 3
  348.326662 90045.000000 1
  349.281170 308154.000000 2
  351.301334 450225.000000 3
  353.335301 1017508.500000 6
  354.946310 1179589.500000 7
  357.298538 410205.000000 2
  359.267157 408204.000000 2
  361.265819 550275.000000 3
  363.272147 438219.000000 3
  365.345224 513256.500000 3
  367.376546 1245622.500000 7
  369.463416 5354676.000000 31
  370.473325 1402701.000000 8
  373.337876 24926457.000000 146
  377.268090 445222.500000 3
  378.246097 128064.000000 1
  379.339873 316158.000000 2
  380.339997 110055.000000 1
  381.370000 480240.000000 3
  383.398003 751375.500000 4
  385.421726 672336.000000 4
  387.379845 516258.000000 3
  389.328376 874437.000000 5
  391.390470 1742871.000000 10
  393.375984 254127.000000 1
  395.358853 384192.000000 2
  397.384307 376188.000000 2
  399.341692 4660329.000000 27
//