ACCESSION: MSBNK-Eawag-EQ369409
RECORD_TITLE: 1-Chlorobenzotriazole; LC-ESI-QFT; MS2; CE: 180; 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 180 (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-fd7b3676d5c18e782acf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
52.0182 C3H2N+ 1 52.0182 0.47
53.0022 C3HO+ 1 53.0022 0.36
53.9974 C2NO+ 1 53.9974 -0.19
55.0179 C3H3O+ 1 55.0178 0.34
60.984 C2H2Cl+ 1 60.984 0.42
61.0073 C5H+ 1 61.0073 0.06
61.9792 CHClN+ 1 61.9792 0.11
62.0151 C5H2+ 1 62.0151 0.3
63.0229 C5H3+ 1 63.0229 0.06
64.0182 C4H2N+ 1 64.0182 -0.09
64.0307 C5H4+ 1 64.0308 -0.02
65.026 C4H3N+ 1 65.026 -0.16
66.0338 C4H4N+ 1 66.0338 -0.39
71.9761 C3HCl+ 1 71.9761 -0.96
72.9839 C3H2Cl+ 1 72.984 -0.61
74.0152 C6H2+ 1 74.0151 1.47
74.9995 C3H4Cl+ 1 74.9996 -1.92
75.0103 C5HN+ 1 75.0104 -0.81
75.9947 C2H3ClN+ 1 75.9949 -1.88
76.0181 C5H2N+ 1 76.0182 -0.6
76.9901 CH2ClN2+ 1 76.9901 -0.16
79.0178 C5H3O+ 1 79.0178 -0.39
81.0334 C5H5O+ 1 81.0335 -0.63
84.984 C4H2Cl+ 1 84.984 0.19
89.026 C6H3N+ 1 89.026 -0.01
90.0339 C6H4N+ 1 90.0338 0.27
91.0417 C6H5N+ 1 91.0417 0.1
92.0369 C5H4N2+ 1 92.0369 0.22
97.9917 C5H3Cl+ 1 97.9918 -0.4
98.9996 C5H4Cl+ 1 98.9996 0.06
119.0478 C6H5N3+ 1 119.0478 0.01
125.0028 C6H4ClN+ 1 125.0027 0.89
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
50.0151 1140052.9 5
52.0182 6947319.5 31
53.0022 3631280.8 16
53.9974 946433.4 4
55.0179 1112788.2 5
60.984 378939.4 1
61.0073 5005565 22
61.9792 7531005 33
62.0151 27920904 125
63.0229 101769448 458
64.0182 24307688 109
64.0307 12115274 54
65.026 6752733.5 30
66.0338 484867.1 2
71.9761 443460.9 1
72.9839 221944016 999
74.0152 688697.7 3
74.9995 409679.5 1
75.0103 3600916 16
75.9947 777427.8 3
76.0181 5961626 26
76.9901 582733.2 2
79.0178 631460.7 2
81.0334 514700.9 2
84.984 623757.3 2
89.026 1230106.9 5
90.0339 6453999.5 29
91.0417 7295562 32
92.0369 437135 1
97.9917 360708.5 1
98.9996 19113276 86
119.0478 1629437.4 7
125.0028 622454.8 2
//
