ACCESSION: MSBNK-Eawag-EQ027809
RECORD_TITLE: Carbendazim; LC-ESI-QFT; MS2; CE: 180; 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.2 min
AC$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: splash10-014i-9100000000-676d7e392680b811a06c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 0.66
52.0182 C3H2N+ 1 52.0182 0.66
52.0308 C4H4+ 1 52.0308 0.16
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.44
53.9975 C2NO+ 1 53.9974 0.37
54.01 C3H2O+ 1 54.01 -0.67
54.0339 C3H4N+ 1 54.0338 0.64
54.0464 C4H6+ 1 54.0464 0.71
55.0178 C3H3O+ 1 55.0178 -0.02
61.0072 C5H+ 1 61.0073 -0.76
62.0151 C5H2+ 1 62.0151 0.14
63.023 C5H3+ 1 63.0229 0.37
64.0182 C4H2N+ 1 64.0182 0.38
64.0308 C5H4+ 1 64.0308 0.13
65.0386 C5H5+ 1 65.0386 0.05
66.0339 C4H4N+ 1 66.0338 0.82
66.0464 C5H6+ 1 66.0464 -0.33
67.9893 C3O2+ 1 67.9893 0.43
68.0495 C4H6N+ 1 68.0495 0.8
69.0083 C2HN2O+ 1 69.0083 -0.42
76.0181 C5H2N+ 1 76.0182 -0.47
77.0259 C5H3N+ 1 77.026 -0.66
78.0338 C5H4N+ 1 78.0338 0.06
79.0416 C5H5N+ 1 79.0417 -0.13
80.0494 C5H6N+ 1 80.0495 -0.32
81.0335 C5H5O+ 1 81.0335 0.48
90.0339 C6H4N+ 1 90.0338 0.6
91.0417 C6H5N+ 1 91.0417 0.21
92.0495 C6H6N+ 1 92.0495 0.16
93.0573 C6H7N+ 1 93.0573 0.1
95.0366 C5H5NO+ 1 95.0366 0.16
96.0444 C5H6NO+ 1 96.0444 0.1
97.0523 C5H7NO+ 1 97.0522 0.36
104.0369 C6H4N2+ 1 104.0369 -0.19
105.0448 C6H5N2+ 1 105.0447 0.43
106.0288 C6H4NO+ 1 106.0287 0.94
106.0525 C6H6N2+ 1 106.0525 0
107.0604 C6H7N2+ 1 107.0604 0.42
108.0443 C6H6NO+ 1 108.0444 -1.21
110.06 C6H8NO+ 1 110.06 -0.18
111.0314 C5H5NO2+ 1 111.0315 -0.9
116.0371 C7H4N2+ 1 116.0369 1.81
117.0447 C7H5N2+ 1 117.0447 -0.04
118.0525 C7H6N2+ 1 118.0525 0
131.0479 C7H5N3+ 1 131.0478 1.16
132.0557 C7H6N3+ 1 132.0556 0.35
133.0635 C7H7N3+ 1 133.0634 0.61
135.0554 C7H7N2O+ 1 135.0553 0.97
160.0506 C8H6N3O+ 1 160.0505 0.2
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
50.0151 7415765.5 70
51.023 10541559 100
52.0182 1608189.8 15
52.0308 2561886 24
53.0022 3900732 37
53.0386 3153076.2 30
53.9975 1095603.6 10
54.01 112516.4 1
54.0339 780286.9 7
54.0464 346476.7 3
55.0178 773939.4 7
61.0072 175040.6 1
62.0151 1908134.4 18
63.023 26082606 248
64.0182 22475318 213
64.0308 2260923.8 21
65.0386 104932184 999
66.0339 444244.4 4
66.0464 401341.9 3
67.9893 856718.1 8
68.0495 173281 1
69.0083 826633.2 7
76.0181 1255743.8 11
77.0259 1767214.4 16
78.0338 31366636 298
79.0416 6318669 60
80.0494 5669498 53
81.0335 2390263.8 22
90.0339 39740144 378
91.0417 4613174.5 43
92.0495 5751561 54
93.0573 535805.6 5
95.0366 616918.8 5
96.0444 6628597 63
97.0523 421714.7 4
104.0369 1103973.1 10
105.0448 44554312 424
106.0288 744092.2 7
106.0525 1986874.9 18
107.0604 113323.4 1
108.0443 143213.7 1
110.06 148324.9 1
111.0314 194910.8 1
116.0371 349727.1 3
117.0447 566693.6 5
118.0525 1330771.1 12
131.0479 677404.8 6
132.0557 2382511.2 22
133.0635 173373 1
135.0554 1011222.9 9
160.0506 137228.2 1
//
