ACCESSION: MSBNK-Eawag-EQ306004
RECORD_TITLE: Iprodione; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3060
CH$NAME: Iprodione
CH$NAME: 3-(3,5-dichlorophenyl)-2,4-dioxo-N-propan-2-yl-1-imidazolidinecarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H13Cl2N3O3
CH$EXACT_MASS: 329.03340
CH$SMILES: O=C2N(c1cc(Cl)cc(Cl)c1)C(=O)CN2C(=O)NC(C)C
CH$IUPAC: InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)
CH$LINK: CAS
36734-19-7
CH$LINK: CHEBI
28909
CH$LINK: KEGG
C11208
CH$LINK: PUBCHEM
CID:37517
CH$LINK: INCHIKEY
ONUFESLQCSAYKA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
34418
CH$LINK: COMPTOX
DTXSID3024154
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 12.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 330.0406
MS$FOCUSED_ION: PRECURSOR_M/Z 330.0407
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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: splash10-074i-3920000000-9a112f182e8ef68c4463
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0132 C2H2NO+ 1 56.0131 1.07
74.0236 C2H4NO2+ 1 74.0237 -0.47
86.0601 C4H8NO+ 1 86.06 0.46
98.9842 CH4ClO3+ 1 98.9843 -1.7
125.002 C9HO+ 1 125.0022 -1.69
127.0182 C6H6ClN+ 2 127.0183 -0.77
138.0105 C7H5ClN+ 2 138.0105 0.19
139.0057 C6H4ClN2+ 2 139.0058 -0.09
139.0186 C7H6ClN+ 1 139.0183 1.95
144.9605 C6H3Cl2+ 1 144.9606 -0.77
145.9683 C6H4Cl2+ 1 145.9685 -1.14
146.9764 C6H5Cl2+ 1 146.9763 0.67
152.9976 C7H4ClNO+ 3 152.9976 0.11
159.9715 C6H4Cl2N+ 2 159.9715 -0.32
160.9793 C6H5Cl2N+ 2 160.9794 -0.66
161.9872 C6H6Cl2N+ 2 161.9872 -0.07
162.9711 C6H5Cl2O+ 1 162.9712 -0.84
165.0214 C8H6ClN2+ 2 165.0214 -0.26
166.0292 C8H7ClN2+ 2 166.0292 -0.16
167.0132 C8H6ClNO+ 3 167.0132 -0.38
171.9715 C10HClO+ 2 171.971 2.48
172.967 C6H3Cl2N2+ 2 172.9668 1.1
173.9872 C7H6Cl2N+ 2 173.9872 -0.12
181.0164 C8H6ClN2O+ 3 181.0163 0.35
187.9664 C7H4Cl2NO+ 2 187.9664 -0.03
191.9979 C7H8Cl2NO+ 2 191.9977 0.65
199.9664 C8H4Cl2NO+ 2 199.9664 -0.38
200.9977 C11H4ClNO+ 2 200.9976 0.73
201.982 C8H6Cl2NO+ 2 201.9821 -0.42
213.9453 C8H2Cl2NO2+ 1 213.9457 -1.78
216.993 C8H7Cl2N2O+ 2 216.993 0.16
226.9773 C9H5Cl2N2O+ 2 226.9773 -0.11
244.988 C9H7Cl2N2O2+ 2 244.9879 0.25
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
56.0132 726882.7 920
74.0236 63436.8 80
86.0601 3433.5 4
98.9842 318310 403
125.002 2316.7 2
127.0182 22183.2 28
138.0105 13274.2 16
139.0057 2313.2 2
139.0186 14125.8 17
144.9605 2962.4 3
145.9683 3435.4 4
146.9764 8267.7 10
152.9976 32969.1 41
159.9715 10995.6 13
160.9793 31063.8 39
161.9872 697548.9 883
162.9711 9512.2 12
165.0214 4794.9 6
166.0292 73361.4 92
167.0132 130176.6 164
171.9715 317298.3 402
172.967 13520.6 17
173.9872 788464.1 999
181.0164 7727.9 9
187.9664 535254.7 678
191.9979 17544.7 22
199.9664 42753.1 54
200.9977 2797.3 3
201.982 57787.9 73
213.9453 8263.3 10
216.993 199721.9 253
226.9773 64092.2 81
244.988 483619.1 612
//
