ACCESSION: MSBNK-LCSB-LU028103
RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 45; 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 6944
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6942
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 13333442.8125
MS$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$SPLASH: splash10-00di-2390000000-560b724d3c531f94a174
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.46
55.0291 C2H3N2+ 1 55.0291 0.7
63.9948 CH3ClN+ 2 63.9949 -0.51
65.0386 C5H5+ 1 65.0386 -0.07
67.029 C3H3N2+ 1 67.0291 -1.36
73.0396 C2H5N2O+ 1 73.0396 -1.08
75.9948 C2H3ClN+ 2 75.9949 -0.84
77.0387 C6H5+ 1 77.0386 1.2
83.024 C3H3N2O+ 2 83.024 0.05
87.9948 C3H3ClN+ 2 87.9949 -0.74
91.0058 C2H4ClN2+ 2 91.0058 0.22
92.0495 C6H6N+ 1 92.0495 0.05
93.0574 C6H7N+ 1 93.0573 0.73
94.0651 C6H8N+ 1 94.0651 0.17
95.0491 C6H7O+ 2 95.0491 0.02
100.9901 C3H2ClN2+ 1 100.9901 0.38
101.9742 C3HClNO+ 1 101.9741 0.47
104.0495 C7H6N+ 1 104.0495 -0.05
105.0447 C6H5N2+ 1 105.0447 0.16
119.0009 C3H4ClN2O+ 1 119.0007 1.64
119.0604 C7H7N2+ 1 119.0604 0.16
120.0444 C7H6NO+ 2 120.0444 0.11
128.985 C4H2ClN2O+ 1 128.985 0.12
130.065 C9H8N+ 1 130.0651 -0.82
131.0604 C8H7N2+ 1 131.0604 -0.07
132.0444 C8H6NO+ 2 132.0444 -0.23
140.0497 C10H6N+ 1 140.0495 1.51
141.0572 C10H7N+ 1 141.0573 -0.43
142.0526 C9H6N2+ 1 142.0525 0.47
143.0605 C9H7N2+ 1 143.0604 1.02
146.0116 C4H5ClN3O+ 1 146.0116 0.02
149.0152 C9H6Cl+ 2 149.0153 -0.46
150.011 C8H5ClN+ 1 150.0105 3.04
158.0714 C9H8N3+ 1 158.0713 0.61
159.0553 C9H7N2O+ 1 159.0553 -0.2
159.0792 C9H9N3+ 1 159.0791 0.91
166.0053 C8H5ClNO+ 2 166.0054 -0.98
176.0264 C10H7ClN+ 1 176.0262 1.62
177.0211 C9H6ClN2+ 1 177.0214 -1.46
178.0056 C9H5ClNO+ 2 178.0054 0.91
186.0662 C10H8N3O+ 1 186.0662 0.28
187.0738 C10H9N3O+ 1 187.074 -1.17
193.029 C10H8ClNO+ 1 193.0289 0.81
194.0368 C10H9ClNO+ 1 194.0367 0.28
195.032 C9H8ClN2O+ 1 195.032 0.01
205.0163 C10H6ClN2O+ 1 205.0163 -0.2
222.0429 C10H9ClN3O+ 1 222.0429 0.02
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
53.0386 38035.1 6
55.0291 21459.4 3
63.9948 19301.6 3
65.0386 55570.9 9
67.029 8868.6 1
73.0396 9008.9 1
75.9948 16633.2 2
77.0387 30353.7 5
83.024 28203.3 5
87.9948 19024.8 3
91.0058 8230.6 1
92.0495 654555.3 117
93.0574 19551.6 3
94.0651 269456.7 48
95.0491 113791.4 20
100.9901 22556.1 4
101.9742 8831.5 1
104.0495 1366165.2 244
105.0447 56543.3 10
119.0009 10528.4 1
119.0604 26384.9 4
120.0444 9914.4 1
128.985 205924.7 36
130.065 19810.7 3
131.0604 9461 1
132.0444 14763 2
140.0497 10086.1 1
141.0572 12317.6 2
142.0526 8848.3 1
143.0605 7898.3 1
146.0116 128994.7 23
149.0152 35420.6 6
150.011 11633.8 2
158.0714 6951.7 1
159.0553 35286.6 6
159.0792 6318.8 1
166.0053 5877.1 1
176.0264 24693.6 4
177.0211 17145.1 3
178.0056 9733.2 1
186.0662 88315.1 15
187.0738 6243 1
193.029 99071.8 17
194.0368 47476.3 8
195.032 20394.4 3
205.0163 52615.2 9
222.0429 5587423.5 999
//
