ACCESSION: MSBNK-Eawag_Additional_Specs-ET270107
RECORD_TITLE: CBDZ-M; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+
DATE: 2016.12.08
AUTHORS: Michael Stravs, Francesco Pomati, Juliane Hollender
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Michael Stravs @ Eawag
COMMENT: CONFIDENCE Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: ALGAE_TP_ID 2701
CH$NAME: CBDZ-M
CH$NAME: Lobendazole
CH$NAME: ethyl N-(1H-benzimidazol-2-yl)carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H11N3O2
CH$EXACT_MASS: 205.0851
CH$SMILES: O=C(NC1=NC2=CC=CC=C2N1)OCC
CH$IUPAC: InChI=1S/C10H11N3O2/c1-2-15-10(14)13-9-11-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3,(H2,11,12,13,14)
CH$LINK: CAS
6306-71-4
CH$LINK: KEGG
D04754
CH$LINK: PUBCHEM
CID:22752
CH$LINK: INCHIKEY
OKOVSTKGUBOSTB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21329
CH$LINK: COMPTOX
DTXSID70212390
AC$INSTRUMENT: Q-Exactive + Thermo Scientific
AC$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 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13 at 0 min, 87/13 at 5 min, 5/95 at 20 min, 5/95 at 29 min, 87/13 at 29.5 min, 87/13 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.185 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 268.1907
MS$FOCUSED_ION: PRECURSOR_M/Z 206.0924
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 1.99.11
PK$SPLASH: splash10-00l6-9600000000-0c22983a50350da87cff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.03
53.0386 C4H5+ 1 53.0386 0.7
55.0541 C4H7+ 1 55.0542 -2.72
63.0229 C5H3+ 1 63.0229 -1.15
64.0179 C4H2N+ 1 64.0182 -4.2
65.0386 C5H5+ 1 65.0386 0.03
66.0463 C5H6+ 1 66.0464 -1.04
78.0337 C5H4N+ 1 78.0338 -1.61
79.0415 C5H5N+ 1 79.0417 -1.6
79.054 C6H7+ 1 79.0542 -2.6
80.0495 C5H6N+ 1 80.0495 -0.3
81.0335 C5H5O+ 1 81.0335 0
90.0338 C6H4N+ 1 90.0338 0.05
91.0542 C7H7+ 1 91.0542 -0.39
92.0495 C6H6N+ 1 92.0495 -0.24
93.0573 C6H7N+ 1 93.0573 0.28
96.0444 C5H6NO+ 1 96.0444 0.16
105.0447 C6H5N2+ 1 105.0447 0.24
106.0284 C6H4NO+ 1 106.0287 -3.07
106.0526 C6H6N2+ 1 106.0525 0.55
107.0604 C6H7N2+ 1 107.0604 0.07
108.044 C6H6NO+ 1 108.0444 -3.38
110.0601 C6H8NO+ 1 110.06 0.94
117.0448 C7H5N2+ 1 117.0447 0.71
118.0523 C7H6N2+ 1 118.0525 -1.85
132.0557 C7H6N3+ 1 132.0556 0.22
133.0633 C7H7N3+ 1 133.0634 -0.79
134.0713 C7H8N3+ 1 134.0713 0.05
135.0553 C7H7N2O+ 1 135.0553 -0.22
160.0507 C8H6N3O+ 1 160.0505 0.78
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
51.0229 2897.5 5
53.0386 7603.3 13
55.0541 1941.1 3
63.0229 9194.3 16
64.0179 2232.9 4
65.0386 549758.1 996
66.0463 7963.8 14
78.0337 7857.4 14
79.0415 8592.5 15
79.054 1935.6 3
80.0495 95228.3 172
81.0335 9856.4 17
90.0338 101095.6 183
91.0542 2525.6 4
92.0495 551280.8 999
93.0573 130617.5 236
96.0444 2612.3 4
105.0447 205402 372
106.0284 3389.3 6
106.0526 24851.4 45
107.0604 82970.3 150
108.044 3566.1 6
110.0601 6908.3 12
117.0448 21882.4 39
118.0523 7438.6 13
132.0557 164536.2 298
133.0633 53475.2 96
134.0713 286235.9 518
135.0553 48444.1 87
160.0507 111444.1 201
//
