ACCESSION: MSBNK-Eawag-EQ027808
RECORD_TITLE: Carbendazim; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-066u-9400000000-1bb84be4e51073c98b31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 0.26
52.0182 C3H2N+ 1 52.0182 0.47
52.0308 C4H4+ 1 52.0308 0.16
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.63
53.9975 C2NO+ 1 53.9974 0.37
54.0339 C3H4N+ 1 54.0338 0.64
55.0178 C3H3O+ 1 55.0178 -0.57
61.0073 C5H+ 1 61.0073 1.04
62.0151 C5H2+ 1 62.0151 0.14
63.023 C5H3+ 1 63.0229 0.37
64.0182 C4H2N+ 1 64.0182 0.38
64.0307 C5H4+ 1 64.0308 -1.12
65.0386 C5H5+ 1 65.0386 0.21
66.0338 C4H4N+ 1 66.0338 -0.24
67.9893 C3O2+ 1 67.9893 -0.01
68.0494 C4H6N+ 1 68.0495 -0.67
69.0083 C2HN2O+ 1 69.0083 -0.42
76.0181 C5H2N+ 1 76.0182 -1.12
77.0259 C5H3N+ 1 77.026 -0.66
77.0385 C6H5+ 1 77.0386 -0.47
78.0338 C5H4N+ 1 78.0338 0.06
79.0416 C5H5N+ 1 79.0417 -0.13
80.0495 C5H6N+ 1 80.0495 -0.2
81.0335 C5H5O+ 1 81.0335 0.23
90.0339 C6H4N+ 1 90.0338 0.6
91.0417 C6H5N+ 1 91.0417 0.43
92.0495 C6H6N+ 1 92.0495 0.37
93.0573 C6H7N+ 1 93.0573 0.32
95.0366 C5H5NO+ 1 95.0366 0.37
95.049 C6H7O+ 1 95.0491 -1.07
96.0444 C5H6NO+ 1 96.0444 0.1
97.0523 C5H7NO+ 1 97.0522 0.87
104.0369 C6H4N2+ 1 104.0369 0.1
105.0448 C6H5N2+ 1 105.0447 0.43
106.0287 C6H4NO+ 1 106.0287 -0.28
106.0526 C6H6N2+ 1 106.0525 0.19
107.0605 C6H7N2+ 1 107.0604 0.7
108.0445 C6H6NO+ 1 108.0444 1.02
116.037 C7H4N2+ 1 116.0369 0.95
117.0447 C7H5N2+ 1 117.0447 0.13
118.0525 C7H6N2+ 1 118.0525 0
131.0478 C7H5N3+ 1 131.0478 -0.14
132.0557 C7H6N3+ 1 132.0556 0.35
133.0396 C7H5N2O+ 1 133.0396 -0.07
133.0635 C7H7N3+ 1 133.0634 0.24
134.0714 C7H8N3+ 1 134.0713 0.79
135.0553 C7H7N2O+ 1 135.0553 0.01
159.0427 C8H5N3O+ 1 159.0427 0.17
160.0506 C8H6N3O+ 1 160.0505 0.26
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
50.0151 2933828 21
51.0229 3085522 22
52.0182 514391 3
52.0308 628903.1 4
53.0022 1901640.8 13
53.0386 2368742.2 17
53.9975 479494 3
54.0339 385059.2 2
55.0178 182443.4 1
61.0073 166534.2 1
62.0151 663839.6 4
63.023 19270096 139
64.0182 10472861 75
64.0307 802687.4 5
65.0386 137883968 999
66.0338 518332.5 3
67.9893 526583.3 3
68.0494 166586 1
69.0083 190061 1
76.0181 162672.1 1
77.0259 1002633.9 7
77.0385 148679 1
78.0338 24484974 177
79.0416 6627581 48
80.0495 5918399 42
81.0335 4520551.5 32
90.0339 80281088 581
91.0417 3831683.8 27
92.0495 25190814 182
93.0573 887126.2 6
95.0366 850549.7 6
95.049 157242.1 1
96.0444 5937776 43
97.0523 658919.4 4
104.0369 1258903.9 9
105.0448 102671136 743
106.0287 1528363.9 11
106.0526 5281032.5 38
107.0605 185764.8 1
108.0445 913438.5 6
116.037 472144.3 3
117.0447 2004475.2 14
118.0525 3069878.5 22
131.0478 910489.2 6
132.0557 19338022 140
133.0396 578299.4 4
133.0635 2209487.8 16
134.0714 144550.7 1
135.0553 6821072.5 49
159.0427 655249.9 4
160.0506 5102626.5 36
//
