ACCESSION: MSBNK-Eawag-EQ367309
RECORD_TITLE: Dimethyl-phthalate; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-0ik9-9000000000-dffbad3fff43b73a5a74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.17
51.023 C4H3+ 1 51.0229 1.05
52.0308 C4H4+ 1 52.0308 1.7
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.63
54.0464 C4H6+ 1 54.0464 0.53
55.0179 C3H3O+ 1 55.0178 1.07
61.0073 C5H+ 1 61.0073 0.71
62.0151 C5H2+ 1 62.0151 0.3
63.0229 C5H3+ 1 63.0229 0.21
64.0308 C5H4+ 1 64.0308 0.29
65.0022 C4HO+ 1 65.0022 -0.02
65.0386 C5H5+ 1 65.0386 0.51
66.01 C4H2O+ 1 66.01 -0.4
66.0464 C5H6+ 1 66.0464 0.73
74.0151 C6H2+ 1 74.0151 0.25
75.0229 C6H3+ 1 75.0229 0.05
76.0308 C6H4+ 1 76.0308 0.24
77.0386 C6H5+ 1 77.0386 -0.35
80.0257 C5H4O+ 1 80.0257 0.42
81.0335 C5H5O+ 1 81.0335 -0.14
91.0543 C7H7+ 1 91.0542 0.37
92.0257 C6H4O+ 1 92.0257 0.37
92.0369 C5H4N2+ 1 92.0369 0.11
95.0492 C6H7O+ 1 95.0491 0.41
98.0365 C5H6O2+ 1 98.0362 2.64
105.0448 C6H5N2+ 1 105.0447 0.43
119.0129 C7H3O2+ 1 119.0128 0.79
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
50.0152 19459192 275
51.023 36422256 514
52.0308 108423.4 1
53.0022 860127.2 12
53.0386 2698479.8 38
54.0464 2756981.2 38
55.0179 109316.2 1
61.0073 757695.2 10
62.0151 4065018.2 57
63.0229 70658264 999
64.0308 27259044 385
65.0022 1300612.2 18
65.0386 630831.6 8
66.01 450220.4 6
66.0464 107603.1 1
74.0151 225974.7 3
75.0229 566834.3 8
76.0308 247610.8 3
77.0386 12070074 170
80.0257 249516.7 3
81.0335 1000300.9 14
91.0543 111867.7 1
92.0257 21861996 309
92.0369 2571129 36
95.0492 7597221.5 107
98.0365 91690.6 1
105.0448 4879341.5 68
119.0129 137352.5 1
//
