ACCESSION: MSBNK-Eawag-EQ027806
RECORD_TITLE: Carbendazim; 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 278
CH$NAME: Carbendazim
CH$NAME: N-(1H-benzimidazol-2-yl)carbamic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H9N3O2
CH$EXACT_MASS: 191.06948
CH$SMILES: c12c(cccc1)N=C(NC(OC)=O)N2
CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)
CH$LINK: CAS
10605-21-7
CH$LINK: KEGG
C10897
CH$LINK: PUBCHEM
CID:25429
CH$LINK: INCHIKEY
TWFZGCMQGLPBSX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
23741
CH$LINK: COMPTOX
DTXSID4024729
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 3.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 192.0767
MS$FOCUSED_ION: PRECURSOR_M/Z 192.0768
MS$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: splash10-03e9-1900000000-c2671f61f53982f0cc4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0229 C5H3+ 1 63.0229 -0.42
65.0386 C5H5+ 1 65.0386 0.05
78.0337 C5H4N+ 1 78.0338 -1.61
80.0494 C5H6N+ 1 80.0495 -0.69
81.0336 C5H5O+ 1 81.0335 0.73
90.0339 C6H4N+ 1 90.0338 0.49
92.0495 C6H6N+ 1 92.0495 0.26
105.0448 C6H5N2+ 1 105.0447 0.43
106.0287 C6H4NO+ 1 106.0287 -0.66
106.0526 C6H6N2+ 1 106.0525 0.1
107.0604 C6H7N2+ 1 107.0604 -0.04
117.0448 C7H5N2+ 1 117.0447 0.3
118.0525 C7H6N2+ 1 118.0525 -0.42
132.0557 C7H6N3+ 1 132.0556 0.2
133.0396 C7H5N2O+ 1 133.0396 -0.14
133.0634 C7H7N3+ 1 133.0634 0.01
134.0712 C7H8N3+ 1 134.0713 -0.18
135.0553 C7H7N2O+ 1 135.0553 0.01
159.0426 C8H5N3O+ 1 159.0427 -0.9
160.0505 C8H6N3O+ 1 160.0505 0.07
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
63.0229 683891.8 1
65.0386 21127316 47
78.0337 749130.5 1
80.0494 1950811.6 4
81.0336 900866.4 2
90.0339 19415000 43
92.0495 58367632 131
105.0448 74619184 168
106.0287 641843 1
106.0526 4021464.2 9
107.0604 1935104.5 4
117.0448 4454923.5 10
118.0525 2452488.8 5
132.0557 226289920 510
133.0396 2325103.5 5
133.0634 19394296 43
134.0712 862315.9 1
135.0553 42187340 95
159.0426 1537823.1 3
160.0505 443232416 999
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