ACCESSION: MSBNK-Eawag-EA069913
RECORD_TITLE: Chloridazone-methyl-desphenyl; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 699
CH$NAME: Chloridazone-methyl-desphenyl
CH$NAME: 1-Methyl-4-amino-5-chloro-6-oxo-(1H)-pyridazine
CH$NAME: 5-amino-4-chloro-2-methyl-3-pyridazinone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H6ClN3O
CH$EXACT_MASS: 159.0199
CH$SMILES: ClC(=C(C=N1)N)C(=O)N1C
CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3
CH$LINK: CAS
17254-80-7
CH$LINK: PUBCHEM
CID:594330
CH$LINK: INCHIKEY
XNSGCNYTNLWRKM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
516658
CH$LINK: COMPTOX
DTXSID80891453
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 160.0271
MS$FOCUSED_ION: PRECURSOR_M/Z 160.0272
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-03di-2900000000-9d6b5d07c53a0754bdaf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -0.66
55.0291 C2H3N2+ 1 55.0291 -0.08
57.0447 C2H5N2+ 1 57.0447 -0.78
58.0288 C2H4NO+ 1 58.0287 0.51
62.9633 CClO+ 1 62.9632 0.66
63.9948 CH3ClN+ 1 63.9949 -0.52
66.0213 C3H2N2+ 1 66.0212 1.07
67.0291 C3H3N2+ 1 67.0291 0.23
68.0132 C3H2NO+ 1 68.0131 1.47
68.0495 C4H6N+ 1 68.0495 0.06
69.0447 C3H5N2+ 1 69.0447 0.22
73.9793 C2HClN+ 1 73.9792 1.31
75.9949 C2H3ClN+ 1 75.9949 0.22
78.0106 C2H5ClN+ 1 78.0105 0.73
81.0447 C4H5N2+ 1 81.0447 -0.8
82.0287 C4H4NO+ 1 82.0287 -0.12
83.0365 C4H5NO+ 1 83.0366 -1.27
83.0603 C4H7N2+ 1 83.0604 -1.02
84.0556 C3H6N3+ 1 84.0556 -0.76
85.9792 C3HClN+ 1 85.9792 0.08
85.9918 C4H3Cl+ 1 85.9918 -0.22
86.9996 C4H4Cl+ 1 86.9996 0.18
87.9949 C3H3ClN+ 1 87.9949 0.3
90.0105 C3H5ClN+ 1 90.0105 0.19
96.0445 C5H6NO+ 1 96.0444 0.73
96.056 C4H6N3+ 1 96.0556 3.71
97.0396 C4H5N2O+ 1 97.0396 -0.09
97.0522 C5H7NO+ 1 97.0522 -0.36
97.0635 C4H7N3+ 1 97.0634 0.01
99.9711 C4HClO+ 1 99.971 0.46
100.9901 C3H2ClN2+ 1 100.9901 -0.02
101.9741 C3HClNO+ 1 101.9741 -0.08
102.0105 C4H5ClN+ 1 102.0105 -0.52
103.0057 C3H4ClN2+ 1 103.0058 -0.9
103.0183 C4H6ClN+ 1 103.0183 0.11
103.9898 C3H3ClNO+ 1 103.9898 -0.08
105.0214 C3H6ClN2+ 1 105.0214 0.26
110.035 C4H4N3O+ 1 110.0349 0.83
115.0058 C4H4ClN2+ 1 115.0058 0.24
115.9898 C4H3ClNO+ 1 115.9898 0.11
116.9976 C4H4ClNO+ 1 116.9976 0.23
118.0057 C4H5ClNO+ 1 118.0054 1.97
124.0506 C5H6N3O+ 1 124.0505 0.34
125.0585 C5H7N3O+ 1 125.0584 1.01
128.9851 C4H2ClN2O+ 1 128.985 0.8
130.0054 C5H5ClNO+ 1 130.0054 0.02
131.0007 C4H4ClN2O+ 1 131.0007 0.48
131.0133 C5H6ClNO+ 1 131.0132 0.44
132.0085 C4H5ClN2O+ 1 132.0085 -0.17
133.0164 C4H6ClN2O+ 1 133.0163 0.85
140.0457 C5H6N3O2+ 1 140.0455 1.55
143.0007 C5H4ClN2O+ 1 143.0007 0.09
145.0038 C4H4ClN3O+ 1 145.0037 0.2
146.0114 C4H5ClN3O+ 1 146.0116 -1.34
158.0116 C5H5ClN3O+ 1 158.0116 0.22
160.0272 C5H7ClN3O+ 1 160.0272 -0.04
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
54.0338 21813.4 2
55.0291 58916.8 7
57.0447 19703.5 2
58.0288 29166.4 3
62.9633 13652.3 1
63.9948 37143.9 4
66.0213 13849.1 1
67.0291 77478.3 9
68.0132 25017.3 3
68.0495 154415.6 19
69.0447 203458.1 25
73.9793 17209.6 2
75.9949 369586 47
78.0106 49958.2 6
81.0447 36459.6 4
82.0287 43453.2 5
83.0365 8551.3 1
83.0603 21724.4 2
84.0556 16843.3 2
85.9792 31230.2 3
85.9918 66826.1 8
86.9996 95187.7 12
87.9949 3003509.3 382
90.0105 68111.5 8
96.0445 64553.4 8
96.056 12504.2 1
97.0396 47491.6 6
97.0522 29863.7 3
97.0635 62585.3 7
99.9711 38072.5 4
100.9901 161678 20
101.9741 107697.4 13
102.0105 27426.1 3
103.0057 38564.7 4
103.0183 51840.2 6
103.9898 219405.2 27
105.0214 11108.9 1
110.035 16607.9 2
115.0058 59914.5 7
115.9898 210608.1 26
116.9976 2815350.7 358
118.0057 8038.1 1
124.0506 300819.5 38
125.0585 37319.3 4
128.9851 133605.2 17
130.0054 1780459.3 226
131.0007 208844.6 26
131.0133 322572.7 41
132.0085 108457.1 13
133.0164 53678.7 6
140.0457 23138.6 2
143.0007 21961.2 2
145.0038 936458 119
146.0114 17143.9 2
158.0116 76057.5 9
160.0272 7848614.6 999
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