ACCESSION: MSBNK-Eawag-EQ369407
RECORD_TITLE: 1-Chlorobenzotriazole; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3694
CH$NAME: 1-Chlorobenzotriazole
CH$NAME: 1-chloro-benzotriazole
CH$NAME: Chlorobenzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H4ClN3
CH$EXACT_MASS: 153.00937
CH$SMILES: C1=CC=C2C(=C1)N=NN2Cl
CH$IUPAC: InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H
CH$LINK: CAS
21050-95-3
CH$LINK: PUBCHEM
CID:88761
CH$LINK: INCHIKEY
INOGLHRUEYDAHX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
80093
CH$LINK: COMPTOX
DTXSID50175272
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 154.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 154.0167
MS$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: splash10-022a-9000000000-72aeae73bd5dd5fd9e67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.83
52.0182 C3H2N+ 1 52.0182 0.47
53.0022 C3HO+ 1 53.0022 0.73
55.0179 C3H3O+ 1 55.0178 0.34
61.0073 C5H+ 1 61.0073 -0.27
61.9792 CHClN+ 1 61.9792 0.11
62.0151 C5H2+ 1 62.0151 -0.02
63.0229 C5H3+ 1 63.0229 -0.1
64.0182 C4H2N+ 1 64.0182 -0.24
64.0307 C5H4+ 1 64.0308 -0.18
65.026 C4H3N+ 1 65.026 -0.47
65.0386 C5H5+ 1 65.0386 -0.41
66.0338 C4H4N+ 1 66.0338 0.07
72.9839 C3H2Cl+ 1 72.984 -0.61
74.9995 C3H4Cl+ 1 74.9996 -1.39
75.9948 C2H3ClN+ 1 75.9949 -0.83
76.0181 C5H2N+ 1 76.0182 -0.47
81.0335 C5H5O+ 1 81.0335 -0.39
90.0339 C6H4N+ 1 90.0338 0.27
91.0417 C6H5N+ 1 91.0417 0.1
92.0369 C5H4N2+ 1 92.0369 -0.21
97.9917 C5H3Cl+ 1 97.9918 -0.4
98.9996 C5H4Cl+ 1 98.9996 -0.35
99.9948 C4H3ClN+ 1 99.9949 -0.33
119.0478 C6H5N3+ 1 119.0478 0.35
125.0027 C6H4ClN+ 1 125.0027 0.01
126.0105 C6H5ClN+ 1 126.0105 -0.11
154.0166 C6H5ClN3+ 1 154.0167 -0.14
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
50.015 419957.4 1
52.0182 1238355.4 4
53.0022 1586228.8 5
55.0179 893526.4 3
61.0073 973948.9 3
61.9792 5368382 20
62.0151 6652480.5 25
63.0229 119682952 452
64.0182 27173482 102
64.0307 11655592 44
65.026 2057612.1 7
65.0386 447901.4 1
66.0338 1267679.2 4
72.9839 264451664 999
74.9995 1297121.9 4
75.9948 639674.4 2
76.0181 1651615.5 6
81.0335 2853360 10
90.0339 55972956 211
91.0417 46597280 176
92.0369 600202.1 2
97.9917 480400.2 1
98.9996 231722544 875
99.9948 780272.4 2
119.0478 7273358 27
125.0027 4219760.5 15
126.0105 4323200.5 16
154.0166 7552051 28
//
