ACCESSION: MSBNK-Eawag_Additional_Specs-ET270104
RECORD_TITLE: CBDZ-M; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-01q9-0900000000-51c7f03334a72cf4035a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.28
58.0651 C3H8N+ 1 58.0651 -0.7
65.0386 C5H5+ 1 65.0386 0.27
74.06 C3H8NO+ 1 74.06 0.04
81.07 C6H9+ 1 81.0699 1.12
87.0443 C4H7O2+ 1 87.0441 2.29
88.0755 C4H10NO+ 1 88.0757 -2.15
92.0495 C6H6N+ 1 92.0495 0.75
93.0574 C6H7N+ 1 93.0573 1.18
93.0695 C7H9+ 1 93.0699 -4.18
107.0603 C6H7N2+ 1 107.0604 -0.78
108.0883 CH10N5O+ 1 108.088 3.16
132.0555 C7H6N3+ 1 132.0556 -0.59
133.0635 C7H7N3+ 1 133.0634 0.13
134.0712 C7H8N3+ 1 134.0713 -0.18
135.055 C7H7N2O+ 1 135.0553 -2.14
149.0234 C8H5O3+ 1 149.0233 0.57
160.0506 C8H6N3O+ 1 160.0505 0.21
162.1025 C9H12N3+ 1 162.1026 -0.46
178.0611 C8H8N3O2+ 1 178.0611 -0.22
206.0932 C10H12N3O2+ 1 206.0924 3.7
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
56.0494 4293 2
58.0651 1972.9 1
65.0386 2777.9 1
74.06 3429.5 2
81.07 2061.2 1
87.0443 2621.1 1
88.0755 14086.4 8
92.0495 39076.1 23
93.0574 7442.1 4
93.0695 2305.8 1
107.0603 4413.4 2
108.0883 1938.9 1
132.0555 34058.3 20
133.0635 40403.6 23
134.0712 1696101.9 999
135.055 3176.2 1
149.0234 3889.2 2
160.0506 1345694.1 792
162.1025 7013.7 4
178.0611 240659.9 141
206.0932 3475.4 2
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