ACCESSION: MSBNK-LCSB-LU028106
RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 281
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6890
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6885
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Chloridazon
CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H8ClN3O
CH$EXACT_MASS: 221.0356
CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
CH$LINK: CAS
1698-60-8
CH$LINK: CHEBI
81838
CH$LINK: KEGG
C18570
CH$LINK: PUBCHEM
CID:15546
CH$LINK: INCHIKEY
WYKYKTKDBLFHCY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
14790
AC$INSTRUMENT: Q Exactive 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 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.186 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13738577.5625
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-00kg-9700000000-472e64c79c6b4729dbfd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.58
51.023 C4H3+ 1 51.0229 0.71
52.0181 C3H2N+ 1 52.0182 -0.8
53.0386 C4H5+ 1 53.0386 0.6
54.0338 C3H4N+ 1 54.0338 0.16
55.0179 C3H3O+ 2 55.0178 0.33
55.0291 C2H3N2+ 1 55.0291 0.28
56.0131 C2H2NO+ 1 56.0131 0.05
61.9792 CHClN+ 1 61.9792 0.13
62.9632 CClO+ 1 62.9632 -0.95
63.0229 C5H3+ 1 63.0229 -0.22
63.9949 CH3ClN+ 2 63.9949 0.27
65.0386 C5H5+ 1 65.0386 -0.3
66.0212 C3H2N2+ 1 66.0212 -0.51
66.0463 C5H6+ 1 66.0464 -0.83
67.0291 C3H3N2+ 1 67.0291 0.35
67.0542 C5H7+ 1 67.0542 -0.65
68.0131 C3H2NO+ 2 68.0131 0.14
73.0396 C2H5N2O+ 1 73.0396 -0.87
73.9791 C2HClN+ 1 73.9792 -0.85
74.9871 C2H2ClN+ 1 74.987 0.9
75.9948 C2H3ClN+ 2 75.9949 -0.44
77.0385 C6H5+ 1 77.0386 -0.39
78.0463 C6H6+ 1 78.0464 -0.9
79.0542 C6H7+ 1 79.0542 -0.37
80.0494 C5H6N+ 1 80.0495 -0.83
81.0335 C5H5O+ 2 81.0335 -0.15
83.0239 C3H3N2O+ 2 83.024 -1.33
87.9949 C3H3ClN+ 2 87.9949 0.21
89.0385 C7H5+ 1 89.0386 -0.73
90.0465 C7H6+ 1 90.0464 0.65
91.0543 C7H7+ 1 91.0542 0.58
92.0495 C6H6N+ 1 92.0495 0.05
93.0573 C6H7N+ 1 93.0573 0.4
94.0651 C6H8N+ 1 94.0651 0.25
95.0492 C6H7O+ 2 95.0491 0.1
100.9901 C3H2ClN2+ 1 100.9901 0.45
101.9742 C3HClNO+ 1 101.9741 0.32
102.0464 C8H6+ 1 102.0464 0.44
103.0059 C3H4ClN2+ 2 103.0058 1.71
103.0542 C8H7+ 1 103.0542 -0.12
104.0495 C7H6N+ 1 104.0495 0.02
105.0447 C6H5N2+ 1 105.0447 0.16
106.0651 C7H8N+ 1 106.0651 -0.33
109.0648 C7H9O+ 2 109.0648 -0.15
110.0601 C6H8NO+ 1 110.06 0.26
111.0441 C4H5N3O+ 1 111.0427 12.92
113.0385 C9H5+ 1 113.0386 -0.64
114.0338 C8H4N+ 1 114.0338 -0.11
114.0464 C9H6+ 1 114.0464 0.27
115.0542 C9H7+ 1 115.0542 -0.23
116.0494 C8H6N+ 1 116.0495 -0.36
116.9975 C4H4ClNO+ 1 116.9976 -0.39
117.0572 C8H7N+ 1 117.0573 -0.78
118.0414 C8H6O+ 3 118.0413 0.8
119.0006 C3H4ClN2O+ 1 119.0007 -0.22
119.0604 C7H7N2+ 1 119.0604 0.29
120.0443 C7H6NO+ 2 120.0444 -0.59
122.9996 C7H4Cl+ 1 122.9996 0.09
125.0153 C7H6Cl+ 2 125.0153 0.03
128.985 C4H2ClN2O+ 1 128.985 0.12
130.0651 C9H8N+ 1 130.0651 0.12
131.0494 C9H7O+ 2 131.0491 1.7
131.0604 C8H7N2+ 1 131.0604 0.4
132.0445 C8H6NO+ 2 132.0444 1.16
132.057 C9H8O+ 2 132.057 -0.02
132.0682 C8H8N2+ 1 132.0682 -0.04
133.0522 C8H7NO+ 1 133.0522 -0.32
140.0495 C10H6N+ 1 140.0495 0.2
141.0573 C10H7N+ 1 141.0573 -0.11
142.0525 C9H6N2+ 1 142.0525 -0.18
145.0391 C8H5N2O+ 2 145.0396 -3.53
146.0116 C4H5ClN3O+ 1 146.0116 0.13
149.0153 C9H6Cl+ 2 149.0153 0.26
150.0105 C8H5ClN+ 2 150.0105 0.19
158.0601 C10H8NO+ 1 158.06 0.53
158.0714 C9H8N3+ 1 158.0713 0.71
159.0552 C9H7N2O+ 1 159.0553 -0.39
159.0793 C9H9N3+ 1 159.0791 1.01
160.0629 C9H8N2O+ 1 160.0631 -1.33
168.0209 C8H7ClNO+ 2 168.0211 -0.84
174.0104 C10H5ClN+ 1 174.0105 -0.59
175.0184 C10H6ClN+ 1 175.0183 0.56
176.0262 C10H7ClN+ 1 176.0262 0.06
177.0208 C9H6ClN2+ 1 177.0214 -3.62
186.066 C10H8N3O+ 1 186.0662 -0.79
193.0289 C10H8ClNO+ 1 193.0289 -0.21
194.0368 C10H9ClNO+ 1 194.0367 0.68
205.0159 C10H6ClN2O+ 1 205.0163 -1.83
222.0429 C10H9ClN3O+ 1 222.0429 0.23
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
50.0151 4522.5 2
51.023 10010.9 5
52.0181 12773.2 6
53.0386 372883 192
54.0338 11091.4 5
55.0179 21029.3 10
55.0291 194651.2 100
56.0131 3591.8 1
61.9792 6155.3 3
62.9632 10235.8 5
63.0229 5107.7 2
63.9949 93585.6 48
65.0386 1939450.5 999
66.0212 133998.1 69
66.0463 21642.5 11
67.0291 23933.5 12
67.0542 11425.7 5
68.0131 8056.6 4
73.0396 3365.6 1
73.9791 61093.3 31
74.9871 13132.8 6
75.9948 75132 38
77.0385 222016 114
78.0463 7485 3
79.0542 5548.7 2
80.0494 3221.3 1
81.0335 37298.5 19
83.0239 14961.3 7
87.9949 317817.8 163
89.0385 25863.6 13
90.0465 53439.5 27
91.0543 2950.8 1
92.0495 1142920.2 588
93.0573 245875 126
94.0651 214123 110
95.0492 1136619.8 585
100.9901 362803.9 186
101.9742 42153 21
102.0464 24012.3 12
103.0059 3387.2 1
103.0542 32574.3 16
104.0495 513685.5 264
105.0447 445226.3 229
106.0651 3779.8 1
109.0648 4436.8 2
110.0601 5696.3 2
111.0441 5798.4 2
113.0385 41058.2 21
114.0338 17022.6 8
114.0464 24582.6 12
115.0542 18226.3 9
116.0494 15038.8 7
116.9975 57413 29
117.0572 12649.6 6
118.0414 19247.5 9
119.0006 5852.3 3
119.0604 28893.1 14
120.0443 11903.9 6
122.9996 29998.6 15
125.0153 13454 6
128.985 190781 98
130.0651 121200.7 62
131.0494 7660.8 3
131.0604 43455.6 22
132.0445 46339.9 23
132.057 54740.8 28
132.0682 9951.5 5
133.0522 5912 3
140.0495 679493.8 350
141.0573 1251501.1 644
142.0525 22046 11
145.0391 2435.9 1
146.0116 324738.1 167
149.0153 820566.2 422
150.0105 77143.1 39
158.0601 18783.6 9
158.0714 4848.9 2
159.0552 19057.8 9
159.0793 2531 1
160.0629 4548.3 2
168.0209 5182.7 2
174.0104 4996.7 2
175.0184 10019.2 5
176.0262 138601.2 71
177.0208 5792.5 2
186.066 10137.1 5
193.0289 23473 12
194.0368 92977.6 47
205.0159 3512.4 1
222.0429 22434.6 11
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