ACCESSION: MSBNK-Eawag-EQ304006
RECORD_TITLE: Carbofuran; LC-ESI-QFT; MS2; CE: 90; 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 3040
CH$NAME: Carbofuran
CH$NAME: (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H15NO3
CH$EXACT_MASS: 221.10519
CH$SMILES: CC2(C)CC1=C(C(=CC=C1)OC(NC)=O)O2
CH$IUPAC: InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)
CH$LINK: CAS
1563-66-2
CH$LINK: CHEBI
34611
CH$LINK: KEGG
C14291
CH$LINK: PUBCHEM
CID:2566
CH$LINK: INCHIKEY
DUEPRVBVGDRKAG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2468
CH$LINK: COMPTOX
DTXSID9020249
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 7.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 222.1124
MS$FOCUSED_ION: PRECURSOR_M/Z 222.1125
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: splash10-00di-3900000000-836e257234a48d1bc272
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.97
51.0229 C4H3+ 1 51.0229 0.07
53.0387 C4H5+ 1 53.0386 2.14
55.0543 C4H7+ 1 55.0542 0.79
58.0288 C2H4NO+ 1 58.0287 0.17
65.0386 C5H5+ 1 65.0386 -0.25
67.0542 C5H7+ 1 67.0542 -0.25
77.0385 C6H5+ 1 77.0386 -0.73
79.0542 C6H7+ 1 79.0542 0.04
81.0335 C5H5O+ 1 81.0335 -0.01
81.0698 C6H9+ 1 81.0699 -0.7
91.0542 C7H7+ 1 91.0542 -0.73
93.0334 C6H5O+ 1 93.0335 -0.55
93.0698 C7H9+ 1 93.0699 -0.93
95.0491 C6H7O+ 1 95.0491 -0.64
103.0542 C8H7+ 1 103.0542 0.03
104.0619 C8H8+ 1 104.0621 -1.65
105.0334 C7H5O+ 1 105.0335 -0.77
105.0447 C6H5N2+ 1 105.0447 -0.52
107.0491 C7H7O+ 1 107.0491 -0.39
109.0284 C6H5O2+ 1 109.0284 0.13
109.0646 C7H9O+ 1 109.0648 -2.12
110.0362 C6H6O2+ 1 110.0362 -0.73
111.0439 C6H7O2+ 1 111.0441 -0.95
115.0541 C9H7+ 1 115.0542 -1.36
117.0698 C9H9+ 1 117.0699 -0.74
119.0491 C8H7O+ 1 119.0491 -0.51
119.0855 C9H11+ 1 119.0855 -0.14
123.0439 C7H7O2+ 1 123.0441 -0.94
128.0619 C10H8+ 1 128.0621 -1.26
131.0492 C9H7O+ 1 131.0491 0.3
132.0568 C9H8O+ 1 132.057 -1.11
137.0596 C8H9O2+ 1 137.0597 -0.77
147.0804 C10H11O+ 1 147.0804 -0.21
165.0907 C10H13O2+ 1 165.091 -1.73
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
50.0152 261681.3 1
51.0229 904607.4 3
53.0387 766086.8 2
55.0543 1136693.5 4
58.0288 8778373.1 34
65.0386 5944328.8 23
67.0542 18365621.6 71
77.0385 7305612.6 28
79.0542 2014259.1 7
81.0335 2047708.5 7
81.0698 507970.5 1
91.0542 40016379.8 155
93.0334 1221958.8 4
93.0698 477852.8 1
95.0491 43444438.9 168
103.0542 1797298.5 6
104.0619 1065767.1 4
105.0334 10940398 42
105.0447 4204843 16
107.0491 2649283.5 10
109.0284 1892247.1 7
109.0646 892359.3 3
110.0362 1340899.8 5
111.0439 3792646 14
115.0541 416656.9 1
117.0698 2084477.2 8
119.0491 4769700.1 18
119.0855 5110790.6 19
123.0439 257693426.6 999
128.0619 681207.3 2
131.0492 894463.3 3
132.0568 1544086.1 5
137.0596 7884167.7 30
147.0804 1911129.8 7
165.0907 814458.4 3
//
