ACCESSION: MSBNK-BGC_Munich-RP009401
RECORD_TITLE: osas#9; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.22
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 94

CH$NAME: osas#9
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₃H₃₃NO₁₀
CH$EXACT_MASS: 483.2104
CH$SMILES: CC(CCC(O)=O)O[C@@H]1OC(C)[C@@H](CC1O)OC(=O)CCC(=O)NC[C@H](O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C23H33NO10/c1-13(3-9-21(29)30)32-23-17(26)11-19(14(2)33-23)34-22(31)10-8-20(28)24-12-18(27)15-4-6-16(25)7-5-15/h4-7,13-14,17-19,23,25-27H,3,8-12H2,1-2H3,(H,24,28)(H,29,30)/t13?,14?,17?,18-,19+,23+/m0/s1
CH$LINK: INCHIKEY YHQWACJRIRKIAL-QYURMBASSA-N
CH$LINK: PUBCHEM CID:134160316

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.105 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0753
MS$FOCUSED_ION: PRECURSOR_M/Z 484.2177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-014j-0009300000-9420967461d3e8024279
PK$NUM_PEAK: 223
PK$PEAK: m/z int. rel.int.
  105.9899 38 1
  113.2138 42 1
  116.1252 56 1
  117.1363 40 1
  126.1457 68 2
  127.0825 38 1
  132.077 36 1
  134.0655 64 2
  137.1901 68 2
  139.2047 52 1
  142.0494 52 1
  143.0893 40 1
  143.166 46 1
  144.0812 48 1
  151.2411 44 1
  153.0264 42 1
  153.9741 44 1
  163.0981 40 1
  164.0316 102 3
  166.251 48 1
  168.0806 68 2
  168.1267 98 3
  169.0422 38 1
  172.0356 36 1
  173.2173 42 1
  175.1747 96 3
  175.9889 40 1
  177.091 36 1
  177.9626 40 1
  178.0228 74 2
  178.1573 44 1
  185.0434 56 1
  185.1651 52 1
  186.1039 36 1
  186.1353 38 1
  187.9774 52 1
  188.2343 42 1
  196.1075 36 1
  196.1461 94 3
  196.9883 40 1
  198.0308 64 2
  198.0481 44 1
  200.018 62 2
  200.0645 62 2
  201.0328 64 2
  207.2025 42 1
  208.0287 46 1
  211.0923 90 3
  213.078 58 1
  213.9876 38 1
  214.0521 40 1
  214.1447 40 1
  214.9989 36 1
  216.9634 42 1
  217.2628 80 2
  217.9509 66 2
  218.0813 254 8
  221.1346 42 1
  222.012 44 1
  222.1395 42 1
  224.9906 84 2
  225.1318 58 1
  225.1762 48 1
  225.2222 72 2
  228.1359 42 1
  229.1259 44 1
  234.0381 36 1
  234.1869 38 1
  234.2262 100 3
  235.1152 76 2
  235.2407 48 1
  236.0928 230 7
  236.127 84 2
  239.2476 52 1
  240.022 36 1
  241.1124 46 1
  242.9946 44 1
  243.1051 40 1
  244.1865 38 1
  245.9515 40 1
  247.1546 42 1
  248.0963 60 2
  250.0529 42 1
  250.9657 42 1
  251.0099 98 3
  251.057 50 1
  251.1533 62 2
  252.1327 110 3
  254.1009 50 1
  256.9776 78 2
  258.1605 62 2
  258.9925 90 3
  259.993 102 3
  260.1093 56 1
  260.1914 38 1
  262.0886 54 1
  264.0875 102 3
  264.1469 56 1
  265.9635 36 1
  268.0022 46 1
  272.0909 58 1
  272.9822 68 2
  274.1314 46 1
  275.1552 44 1
  276.1402 52 1
  280.0031 64 2
  282.9854 46 1
  284.083 42 1
  287.0045 46 1
  287.1033 52 1
  287.1188 40 1
  288.046 44 1
  288.1316 84 2
  288.1638 66 2
  288.9555 60 2
  289.0457 82 2
  290.0515 36 1
  290.1372 54 1
  292.1079 36 1
  295.1037 50 1
  295.1798 38 1
  297.179 78 2
  298.0613 44 1
  298.0958 56 1
  300.0952 98 3
  301.1068 46 1
  301.1788 40 1
  302.1236 114 3
  303.2265 82 2
  304.1941 56 1
  306.0252 42 1
  306.0791 74 2
  308.0303 50 1
  308.0532 62 2
  308.1671 96 3
  309.0088 52 1
  310.2146 46 1
  311.2509 66 2
  311.9521 52 1
  313.0905 38 1
  314.1593 52 1
  316.2072 70 2
  317.1917 42 1
  318.1003 48 1
  321.0534 38 1
  322.0462 44 1
  322.1701 74 2
  323.0142 48 1
  323.1875 44 1
  324.1466 42 1
  324.9698 40 1
  325.984 68 2
  326.0394 46 1
  327.9975 36 1
  331.1327 36 1
  333.0219 64 2
  334.1597 40 1
  336.1122 44 1
  337.2001 68 2
  338.1483 44 1
  339.1335 44 1
  344.0803 46 1
  345.1426 44 1
  345.9912 40 1
  348.1437 29172 999
  349.1483 5144 176
  350.068 70 2
  350.1212 38 1
  350.1521 632 21
  351.1527 114 3
  352.1241 104 3
  352.1491 58 1
  355.0283 48 1
  360.2008 36 1
  361.0862 44 1
  362.1952 46 1
  364.0678 40 1
  365.0777 72 2
  366.1549 16634 569
  367.1588 3850 131
  368.0122 38 1
  368.0424 36 1
  368.1136 46 1
  368.1594 444 15
  369.0249 60 2
  369.1665 108 3
  369.2234 40 1
  372.1305 46 1
  376.1872 40 1
  380.2574 42 1
  383.0001 58 1
  383.1921 70 2
  384.2171 58 1
  386.2218 46 1
  388.0685 44 1
  394.0407 44 1
  398.9869 36 1
  404.1256 38 1
  408.1141 60 2
  408.1585 48 1
  422.0025 52 1
  428.9751 56 1
  432.0814 54 1
  444.995 40 1
  447.9556 38 1
  453.1204 40 1
  453.9623 56 1
  453.9801 40 1
  455.1711 40 1
  459.178 36 1
  461.1967 44 1
  462.0707 46 1
  463.0523 60 2
  465.0338 76 2
  466.2072 14388 492
  467.2118 4524 154
  468.0057 36 1
  468.2154 534 18
  469.2225 124 4
  470.1986 60 2
  470.9948 42 1
  480.1968 40 1
  484.2176 1060 36
//