ACCESSION: MSBNK-Eawag-EQ369408
RECORD_TITLE: 1-Chlorobenzotriazole; LC-ESI-QFT; MS2; CE: 150; 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.4 min
AC$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: splash10-0229-9000000000-3d1d9b993e12bcb163fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
52.0182 C3H2N+ 1 52.0182 0.47
53.0022 C3HO+ 1 53.0022 0.73
53.9974 C2NO+ 1 53.9974 -0.19
55.0178 C3H3O+ 1 55.0178 -0.2
61.0073 C5H+ 1 61.0073 0.39
61.9792 CHClN+ 1 61.9792 0.11
62.0151 C5H2+ 1 62.0151 0.14
63.0229 C5H3+ 1 63.0229 0.06
64.0182 C4H2N+ 1 64.0182 -0.09
64.0307 C5H4+ 1 64.0308 -0.02
65.026 C4H3N+ 1 65.026 -0.01
66.0338 C4H4N+ 1 66.0338 -0.69
72.9839 C3H2Cl+ 1 72.984 -0.61
74.0151 C6H2+ 1 74.0151 -0.16
74.9996 C3H4Cl+ 1 74.9996 -0.19
75.0103 C5HN+ 1 75.0104 -0.81
75.9947 C2H3ClN+ 1 75.9949 -2.28
76.0181 C5H2N+ 1 76.0182 -0.6
76.99 CH2ClN2+ 1 76.9901 -0.94
81.0335 C5H5O+ 1 81.0335 -0.14
84.9839 C4H2Cl+ 1 84.984 -0.05
89.0259 C6H3N+ 1 89.026 -0.57
90.0339 C6H4N+ 1 90.0338 0.38
91.0417 C6H5N+ 1 91.0417 0.1
92.0369 C5H4N2+ 1 92.0369 0.33
97.9917 C5H3Cl+ 1 97.9918 -0.4
98.9996 C5H4Cl+ 1 98.9996 -0.04
119.0478 C6H5N3+ 1 119.0478 0.35
125.0026 C6H4ClN+ 1 125.0027 -0.39
126.0105 C6H5ClN+ 1 126.0105 0.05
154.0167 C6H5ClN3+ 1 154.0167 0.19
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
50.0151 514772.1 1
52.0182 4064014.5 13
53.0022 2184898.5 7
53.9974 561102.8 1
55.0178 1207020.5 4
61.0073 2638323 8
61.9792 7176482 23
62.0151 15973874 53
63.0229 120012392 401
64.0182 32211620 107
64.0307 17893316 59
65.026 4806249 16
66.0338 1049426 3
72.9839 298870944 999
74.0151 459565.5 1
74.9996 523150 1
75.0103 1009727.1 3
75.9947 801306.3 2
76.0181 4798400.5 16
76.99 652550.1 2
81.0335 1150476.6 3
84.9839 392541.9 1
89.0259 1062084.6 3
90.0339 16030019 53
91.0417 23324306 77
92.0369 1056857 3
97.9917 562348.6 1
98.9996 79692120 266
119.0478 5743555 19
125.0026 2552244.8 8
126.0105 482516 1
154.0167 434870.4 1
//
