MassBank Record: RP019801



 Dioctylphthalate; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //