ACCESSION: MSBNK-BGC_Munich-RP019801
RECORD_TITLE: Dioctylphthalate; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.25
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 198

CH$NAME: Dioctylphthalate
CH$NAME: Dioctyl phthalate
CH$NAME: dioctyl benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₄H₃₈O₄
CH$EXACT_MASS: 390.27701
CH$SMILES: CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
CH$IUPAC: InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
CH$LINK: CAS 117-81-7
CH$LINK: CHEBI 34679
CH$LINK: KEGG C14227
CH$LINK: PUBCHEM CID:8346
CH$LINK: INCHIKEY MQIUGAXCHLFZKX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8043
CH$LINK: COMPTOX DTXSID1021956

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$CHROMATOGRAPHY: RETENTION_TIME 7.638 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 391.2846
MS$FOCUSED_ION: PRECURSOR_M/Z 391.2843
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$SPLASH: splash10-03dm-0695000000-959114df7f79db56a960
PK$NUM_PEAK: 154
PK$PEAK: m/z int. rel.int.
  45.0912 40 1
  45.1638 56 1
  50.0723 62 1
  59.0606 40 1
  65.1325 42 1
  66.042 44 1
  69.1268 40 1
  72.1139 66 1
  72.1512 40 1
  74.1869 42 1
  74.2024 48 1
  75.1751 92 2
  82.2501 62 1
  90.1274 40 1
  92.1979 120 3
  93.0544 38 1
  95.0595 58 1
  97.0374 54 1
  99.1734 38 1
  102.0917 92 2
  104.1037 58 1
  106.1208 52 1
  109.0274 44 1
  110.0687 54 1
  111.0528 64 1
  111.1117 142 3
  113.1323 482 13
  113.9831 62 1
  115.9894 38 1
  119.2217 40 1
  120.0648 42 1
  123.0812 64 1
  124.0396 40 1
  126.0561 58 1
  129.9889 76 2
  130.215 44 1
  134.0318 48 1
  134.0803 64 1
  134.2032 60 1
  136.0263 42 1
  139.0338 38 1
  139.1228 40 1
  140.1572 48 1
  141.0906 44 1
  141.1848 40 1
  144.0651 52 1
  147.1138 62 1
  149.0232 26170 726
  150.026 1870 51
  150.0557 104 2
  151.017 40 1
  151.2045 38 1
  156.2284 44 1
  161.1658 38 1
  167.0343 374 10
  167.1655 68 1
  170.2035 50 1
  171.1499 100 2
  172.1668 64 1
  173.083 40 1
  173.2106 80 2
  174.0627 40 1
  179.9934 52 1
  182.1037 52 1
  182.2965 138 3
  183.1697 48 1
  186.115 64 1
  187.0372 94 2
  189.0925 92 2
  190.0612 46 1
  191.0718 138 3
  191.273 70 1
  192.0199 62 1
  194.0229 94 2
  196.0188 40 1
  196.0409 48 1
  196.1249 54 1
  204.9873 40 1
  205.0831 58 1
  205.2155 94 2
  206.084 38 1
  210.0111 48 1
  211.1945 66 1
  216.0743 44 1
  216.1404 38 1
  218.1283 52 1
  220.0828 58 1
  224.0796 50 1
  224.2702 44 1
  225.2187 74 2
  226.0361 46 1
  226.2166 76 2
  229.241 58 1
  232.203 82 2
  233.9943 46 1
  234.1019 56 1
  239.0696 46 1
  239.1509 64 1
  240.001 38 1
  242.0207 64 1
  243.1491 50 1
  244.3014 38 1
  247.3127 92 2
  249.0464 40 1
  252.1594 64 1
  253.1086 48 1
  254.1559 56 1
  254.2334 38 1
  254.2496 46 1
  256.1398 56 1
  259.0493 46 1
  260.2511 38 1
  261.1485 35986 999
  262.1523 5380 149
  263.1203 62 1
  263.1561 386 10
  263.207 48 1
  264.1586 88 2
  264.2028 52 1
  271.1571 38 1
  273.2598 80 2
  279.1593 404 11
  283.3002 60 1
  286.1421 38 1
  291.0916 42 1
  295.0128 62 1
  296.9911 38 1
  297.0602 76 2
  298.0424 38 1
  298.1181 66 1
  302.0741 42 1
  310.1783 44 1
  319.1008 66 1
  320.1428 70 1
  330.2178 52 1
  331.2327 48 1
  332.0081 56 1
  333.2357 58 1
  334.227 72 1
  339.253 44 1
  339.278 40 1
  343.005 44 1
  345.1668 42 1
  350.1768 50 1
  359.1933 38 1
  373.0794 48 1
  380.0416 94 2
  381.048 44 1
  385.9941 66 1
  391.2843 24972 693
  393.2185 70 1
  393.2893 612 16
  398.1038 42 1
  406.2786 50 1
//