ACCESSION: MSBNK-Eawag_Additional_Specs-ET270105
RECORD_TITLE: CBDZ-M; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-01q9-0900000000-ff97bd9290fcb03174ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.21
57.0336 C3H5O+ 1 57.0335 1.04
59.0492 C3H7O+ 1 59.0491 0.32
65.0386 C5H5+ 1 65.0386 -0.08
80.0494 C5H6N+ 1 80.0495 -0.68
88.0758 C4H10NO+ 1 88.0757 1.14
92.0494 C6H6N+ 1 92.0495 -0.49
93.0572 C6H7N+ 1 93.0573 -1.36
105.0447 C6H5N2+ 1 105.0447 0.24
106.0527 C6H6N2+ 1 106.0525 0.98
107.0604 C6H7N2+ 1 107.0604 -0.07
110.0601 C6H8NO+ 1 110.06 0.1
117.0446 C7H5N2+ 1 117.0447 -0.92
121.0401 C6H5N2O+ 1 121.0396 3.47
125.0841 C7H11NO+ 1 125.0835 4.96
132.0556 C7H6N3+ 1 132.0556 0.1
133.0635 C7H7N3+ 1 133.0634 0.71
134.0712 C7H8N3+ 1 134.0713 -0.18
135.055 C7H7N2O+ 1 135.0553 -2.48
160.0506 C8H6N3O+ 1 160.0505 0.12
178.0612 C8H8N3O2+ 1 178.0611 0.55
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
56.0494 3527.5 2
57.0336 2070 1
59.0492 2664.6 1
65.0386 23801.7 14
80.0494 9267.8 5
88.0758 20171.6 12
92.0494 191059.6 117
93.0572 39965 24
105.0447 19609.6 12
106.0527 2755.1 1
107.0604 38693.3 23
110.0601 2836.7 1
117.0446 2433.7 1
121.0401 2386.7 1
125.0841 1867.6 1
132.0556 147581 90
133.0635 64320.6 39
134.0712 1621300 999
135.055 27676.3 17
160.0506 1077084.2 663
178.0612 29914 18
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