ACCESSION: MSBNK-LCSB-LU028105
RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 75; 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 6909
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6907
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 12569437.59375
MS$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$SPLASH: splash10-0007-9800000000-53d584526c82a0dc2564
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.32
51.0229 C4H3+ 1 51.0229 0.19
52.0182 C3H2N+ 1 52.0182 -0.28
53.0386 C4H5+ 1 53.0386 0.75
54.0339 C3H4N+ 1 54.0338 1.43
55.0178 C3H3O+ 2 55.0178 -0.36
55.0291 C2H3N2+ 1 55.0291 0.42
56.0132 C2H2NO+ 1 56.0131 2.84
61.9791 CHClN+ 1 61.9792 -2.02
62.9633 CClO+ 1 62.9632 0.8
63.0231 C5H3+ 1 63.0229 2.5
63.9948 CH3ClN+ 2 63.9949 -0.51
65.0386 C5H5+ 1 65.0386 -0.3
66.0212 C3H2N2+ 1 66.0212 -0.28
66.0464 C5H6+ 1 66.0464 0.33
67.0291 C3H3N2+ 1 67.0291 0.12
67.0542 C5H7+ 1 67.0542 -0.87
68.0131 C3H2NO+ 2 68.0131 0.26
73.0396 C2H5N2O+ 1 73.0396 -0.14
73.9792 C2HClN+ 1 73.9792 -0.64
74.9869 C2H2ClN+ 1 74.987 -1.65
75.9948 C2H3ClN+ 2 75.9949 -0.44
77.0385 C6H5+ 1 77.0386 -0.78
78.0464 C6H6+ 1 78.0464 -0.03
79.0541 C6H7+ 1 79.0542 -1.53
80.0493 C5H6N+ 1 80.0495 -1.88
81.0335 C5H5O+ 2 81.0335 -0.24
83.024 C3H3N2O+ 2 83.024 -0.04
87.9949 C3H3ClN+ 2 87.9949 0.04
89.0386 C7H5+ 1 89.0386 0.29
90.0464 C7H6+ 1 90.0464 0.06
91.006 C2H4ClN2+ 2 91.0058 2.73
91.0545 C7H7+ 1 91.0542 2.59
92.0495 C6H6N+ 1 92.0495 0.05
93.0573 C6H7N+ 1 93.0573 0.4
94.0652 C6H8N+ 1 94.0651 0.33
95.0491 C6H7O+ 2 95.0491 0.02
100.9901 C3H2ClN2+ 1 100.9901 0.38
101.9742 C3HClNO+ 1 101.9741 0.54
102.0464 C8H6+ 1 102.0464 -0.46
103.0058 C3H4ClN2+ 2 103.0058 0.82
103.0543 C8H7+ 1 103.0542 0.33
104.0495 C7H6N+ 1 104.0495 -0.05
105.0447 C6H5N2+ 1 105.0447 0.09
106.0651 C7H8N+ 1 106.0651 -0.04
109.0649 C7H9O+ 2 109.0648 1.04
110.06 C6H8NO+ 1 110.06 -0.37
111.044 C4H5N3O+ 1 111.0427 11.61
113.0382 C9H5+ 1 113.0386 -3.61
114.0338 C8H4N+ 1 114.0338 -0.57
114.0464 C9H6+ 1 114.0464 -0.33
115.0542 C9H7+ 1 115.0542 -0.16
115.9896 C4H3ClNO+ 1 115.9898 -1.68
116.0496 C8H6N+ 1 116.0495 1.08
116.9976 C4H4ClNO+ 1 116.9976 -0.06
117.0574 C8H7N+ 1 117.0573 0.46
118.0412 C8H6O+ 3 118.0413 -0.88
119.0008 C3H4ClN2O+ 1 119.0007 1.19
119.0604 C7H7N2+ 1 119.0604 0.48
120.0445 C7H6NO+ 2 120.0444 0.69
122.9996 C7H4Cl+ 1 122.9996 -0.28
125.0152 C7H6Cl+ 2 125.0153 -0.34
128.985 C4H2ClN2O+ 1 128.985 -0.11
130.0652 C9H8N+ 1 130.0651 0.24
131.0493 C9H7O+ 2 131.0491 1.12
131.0604 C8H7N2+ 1 131.0604 0.28
132.0444 C8H6NO+ 2 132.0444 0
132.0569 C9H8O+ 2 132.057 -0.71
132.0681 C8H8N2+ 1 132.0682 -0.51
133.0522 C8H7NO+ 1 133.0522 -0.09
134.06 C8H8NO+ 1 134.06 -0.64
140.0495 C10H6N+ 1 140.0495 -0.02
141.0573 C10H7N+ 1 141.0573 -0.11
142.0526 C9H6N2+ 1 142.0525 0.04
143.0605 C9H7N2+ 1 143.0604 0.7
144.0558 C8H6N3+ 2 144.0556 1.05
145.0393 C8H5N2O+ 2 145.0396 -2.16
146.0116 C4H5ClN3O+ 1 146.0116 0.13
149.0153 C9H6Cl+ 2 149.0153 0.15
150.0105 C8H5ClN+ 2 150.0105 0.29
152.0254 C8H7ClN+ 2 152.0262 -4.69
158.06 C10H8NO+ 1 158.06 -0.53
158.0711 C9H8N3+ 1 158.0713 -0.93
159.0552 C9H7N2O+ 1 159.0553 -0.3
159.0672 C10H9NO+ 1 159.0679 -4.25
159.0792 C9H9N3+ 1 159.0791 0.62
160.0629 C9H8N2O+ 1 160.0631 -1.23
166.0053 C8H5ClNO+ 2 166.0054 -0.61
169.0395 C10H5N2O+ 2 169.0396 -0.75
174.0111 C10H5ClN+ 1 174.0105 3.27
175.018 C10H6ClN+ 1 175.0183 -1.97
176.0262 C10H7ClN+ 1 176.0262 0.14
177.0211 C9H6ClN2+ 1 177.0214 -1.89
178.0053 C9H5ClNO+ 2 178.0054 -0.63
186.0663 C10H8N3O+ 1 186.0662 0.61
193.029 C10H8ClNO+ 1 193.0289 0.34
194.0368 C10H9ClNO+ 1 194.0367 0.36
195.0319 C9H8ClN2O+ 1 195.032 -0.23
205.0166 C10H6ClN2O+ 1 205.0163 1.22
222.0428 C10H9ClN3O+ 1 222.0429 -0.18
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
50.015 2930.7 1
51.0229 5709.3 3
52.0182 5966.8 3
53.0386 278903.3 157
54.0339 4872.2 2
55.0178 13202.5 7
55.0291 176042.6 99
56.0132 2501.3 1
61.9791 3297.9 1
62.9633 2586.4 1
63.0231 3500.5 1
63.9948 91501.1 51
65.0386 1257259.6 711
66.0212 46357.9 26
66.0464 5582 3
67.0291 25278.3 14
67.0542 11142.2 6
68.0131 5356.3 3
73.0396 11009 6
73.9792 20986 11
74.9869 7170.4 4
75.9948 61960.5 35
77.0385 126816.7 71
78.0464 3993.9 2
79.0541 3167.3 1
80.0493 4071.9 2
81.0335 31225.1 17
83.024 30118.6 17
87.9949 203907.3 115
89.0386 7496.2 4
90.0464 8475.2 4
91.006 3430.7 1
91.0545 5164.6 2
92.0495 1765035 999
93.0573 187469.4 106
94.0652 376533.6 213
95.0491 915761.7 518
100.9901 305338.8 172
101.9742 45225 25
102.0464 12876.6 7
103.0058 5082.5 2
103.0543 21280.2 12
104.0495 1211528.9 685
105.0447 326870.2 185
106.0651 4897.8 2
109.0649 5681.5 3
110.06 3551 2
111.044 9447.3 5
113.0382 3353.4 1
114.0338 6682.7 3
114.0464 3806.8 2
115.0542 13149.5 7
115.9896 3250.9 1
116.0496 14392 8
116.9976 37411.6 21
117.0574 12656.4 7
118.0412 3648.5 2
119.0008 11298.6 6
119.0604 42881.5 24
120.0445 12629.4 7
122.9996 12752.6 7
125.0152 8653.4 4
128.985 345199.9 195
130.0652 114861.9 65
131.0493 3510.6 1
131.0604 54096.6 30
132.0444 54224.6 30
132.0569 5509.4 3
132.0681 14256.9 8
133.0522 7776.2 4
134.06 2561.7 1
140.0495 357213.8 202
141.0573 750210.8 424
142.0526 26396.8 14
143.0605 6970.7 3
144.0558 2910 1
145.0393 3282.3 1
146.0116 388608 219
149.0153 497197.6 281
150.0105 73909.1 41
152.0254 4150.1 2
158.06 34738.8 19
158.0711 13218.8 7
159.0552 37491.4 21
159.0672 5098 2
159.0792 6744 3
160.0629 15853.1 8
166.0053 7637.3 4
169.0395 9737.1 5
174.0111 3526.6 1
175.018 6538.4 3
176.0262 248513.3 140
177.0211 11714.6 6
178.0053 7703 4
186.0663 33703.8 19
193.029 94011 53
194.0368 227653 128
195.0319 9069 5
205.0166 14834.2 8
222.0428 240468.6 136
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