ACCESSION: MSBNK-Eawag-EQ027807
RECORD_TITLE: Carbendazim; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-0apl-6900000000-e681bc1cde4f51afdafd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -1.03
51.0229 C4H3+ 1 51.0229 -1.3
52.018 C3H2N+ 1 52.0182 -2.8
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 -0.12
62.015 C5H2+ 1 62.0151 -1.48
63.023 C5H3+ 1 63.0229 0.37
64.0182 C4H2N+ 1 64.0182 0.38
65.0386 C5H5+ 1 65.0386 0.21
66.0338 C4H4N+ 1 66.0338 -0.39
78.0338 C5H4N+ 1 78.0338 0.06
79.0416 C5H5N+ 1 79.0417 -0.13
80.0494 C5H6N+ 1 80.0495 -0.32
81.0335 C5H5O+ 1 81.0335 0.36
90.0339 C6H4N+ 1 90.0338 0.72
91.0416 C6H5N+ 1 91.0417 -0.12
92.0495 C6H6N+ 1 92.0495 0.26
93.0575 C6H7N+ 1 93.0573 1.71
95.0365 C5H5NO+ 1 95.0366 -0.58
95.0493 C6H7O+ 1 95.0491 2.09
96.0444 C5H6NO+ 1 96.0444 0.41
97.0521 C5H7NO+ 1 97.0522 -1.6
104.037 C6H4N2+ 1 104.0369 0.58
105.0448 C6H5N2+ 1 105.0447 0.43
106.0287 C6H4NO+ 1 106.0287 -0.38
106.0526 C6H6N2+ 1 106.0525 0.1
107.0604 C6H7N2+ 1 107.0604 -0.04
108.0444 C6H6NO+ 1 108.0444 0
110.0601 C6H8NO+ 1 110.06 0.63
117.0448 C7H5N2+ 1 117.0447 0.3
118.0525 C7H6N2+ 1 118.0525 -0.25
119.0365 C7H5NO+ 1 119.0366 -0.3
131.0478 C7H5N3+ 1 131.0478 -0.14
132.0557 C7H6N3+ 1 132.0556 0.35
133.0397 C7H5N2O+ 1 133.0396 0.53
133.0635 C7H7N3+ 1 133.0634 0.24
134.0711 C7H8N3+ 1 134.0713 -1.59
135.0553 C7H7N2O+ 1 135.0553 0.08
159.0428 C8H5N3O+ 1 159.0427 0.23
160.0506 C8H6N3O+ 1 160.0505 0.45
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
50.0151 739187.4 4
51.0229 426004 2
52.018 183357.3 1
53.0022 409369.7 2
53.0386 787923 4
62.015 179355.4 1
63.023 6975642 41
64.0182 2950468.5 17
65.0386 113257704 676
66.0338 183691 1
78.0338 8870048 52
79.0416 4353434.5 25
80.0494 5056467.5 30
81.0335 4788002.5 28
90.0339 89661192 535
91.0416 1669382.9 9
92.0495 72558512 433
93.0575 836872.7 4
95.0365 483221.2 2
95.0493 172729.4 1
96.0444 2145494.5 12
97.0521 372773.9 2
104.037 630431.1 3
105.0448 167330096 999
106.0287 2697179 16
106.0526 9702219 57
107.0604 1797731.5 10
108.0444 1040196.6 6
110.0601 667363.7 3
117.0448 6777276.5 40
118.0525 3658920 21
119.0365 426595.8 2
131.0478 1390611.6 8
132.0557 125349088 748
133.0397 2258984 13
133.0635 11562802 69
134.0711 686018.6 4
135.0553 33633628 200
159.0428 1595464.9 9
160.0506 69424344 414
//
