ACCESSION: MSBNK-Eawag-EQ367308
RECORD_TITLE: Dimethyl-phthalate; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3673
CH$NAME: Dimethyl-phthalate
CH$NAME: Dimethyl phthalate
CH$NAME: Dimethyl benzene-1,2-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H10O4
CH$EXACT_MASS: 194.05791
CH$SMILES: COC(=O)C1=CC=CC=C1C(=O)OC
CH$IUPAC: InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3
CH$LINK: CAS
131-11-3
CH$LINK: CHEBI
4609
CH$LINK: KEGG
C11233
CH$LINK: PUBCHEM
CID:8554
CH$LINK: INCHIKEY
NIQCNGHVCWTJSM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
13837329
CH$LINK: COMPTOX
DTXSID3022455
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.0386
MS$FOCUSED_ION: PRECURSOR_M/Z 195.0652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0iml-9000000000-fa059e88f109c84e6767
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 1 51.0229 1.05
52.0308 C4H4+ 1 52.0308 0.93
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.82
54.0464 C4H6+ 1 54.0464 0.53
55.0179 C3H3O+ 1 55.0178 0.16
61.0073 C5H+ 1 61.0073 0.39
62.0151 C5H2+ 1 62.0151 0.3
63.023 C5H3+ 1 63.0229 0.37
64.0308 C5H4+ 1 64.0308 0.29
65.0022 C4HO+ 1 65.0022 -0.17
65.0386 C5H5+ 1 65.0386 0.21
66.0101 C4H2O+ 1 66.01 1.73
66.0464 C5H6+ 1 66.0464 -0.18
67.0543 C5H7+ 1 67.0542 0.5
67.9892 C3O2+ 1 67.9893 -1.77
68.9971 C3HO2+ 1 68.9971 -0.66
74.0152 C6H2+ 1 74.0151 1.6
75.0229 C6H3+ 1 75.0229 -0.49
76.0308 C6H4+ 1 76.0308 1.16
77.0385 C6H5+ 1 77.0386 -0.47
79.0542 C6H7+ 1 79.0542 0.17
80.0257 C5H4O+ 1 80.0257 0.17
81.0335 C5H5O+ 1 81.0335 0.11
91.0542 C7H7+ 1 91.0542 0.26
92.0257 C6H4O+ 1 92.0257 0.26
92.0369 C5H4N2+ 1 92.0369 -0.1
94.0413 C6H6O+ 1 94.0413 -0.17
95.0492 C6H7O+ 1 95.0491 0.41
105.0336 C7H5O+ 1 105.0335 0.56
105.0448 C6H5N2+ 1 105.0447 0.53
106.0418 C7H6O+ 1 106.0413 4.84
119.0126 C7H3O2+ 1 119.0128 -0.97
120.0206 C7H4O2+ 1 120.0206 0.08
133.0286 C8H5O2+ 1 133.0284 1.31
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
50.0151 15979224 279
51.023 28491112 497
52.0308 84587.4 1
53.0022 452045.3 7
53.0386 7493218.5 130
54.0464 2927192 51
55.0179 495967.1 8
61.0073 267499.6 4
62.0151 1401890.8 24
63.023 35867276 626
64.0308 26887716 469
65.0022 772607.7 13
65.0386 1162374.2 20
66.0101 98551.1 1
66.0464 124217.3 2
67.0543 297083.4 5
67.9892 81622.2 1
68.9971 135765.7 2
74.0152 59635.1 1
75.0229 367290.3 6
76.0308 97294.6 1
77.0385 32410962 566
79.0542 324909.9 5
80.0257 344422.3 6
81.0335 2184574.2 38
91.0542 368377.4 6
92.0257 57166604 999
92.0369 4335546.5 75
94.0413 492809 8
95.0492 24394224 426
105.0336 985387.9 17
105.0448 16723638 292
106.0418 121482.1 2
119.0126 142956.2 2
120.0206 293338.7 5
133.0286 68427.2 1
//