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
//