ACCESSION: MSBNK-Athens_Univ-AU231703
RECORD_TITLE: Chloridazon; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2317
CH$NAME: Chloridazon
CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H8ClN3O
CH$EXACT_MASS: 221.0355896
CH$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$LINK: CHEMSPIDER
14790
CH$LINK: COMPTOX
DTXSID3034872
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.304 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 222.0424
MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-00di-0590000000-245e8340de62710949b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0594 C7H7N2+ 1 119.0604 -8.18
128.9841 C4H2ClN2O+ 1 128.985 -6.81
129.9876 C3[13]CH2ClN2O+ 1 129.9889 -10.47
130.064 C9H8N+ 1 130.0651 -8.6
130.9813 C4H2[37]ClN2O+ 1 130.9826 -9.87
131.0597 C8H7N2+ 1 131.0604 -4.97
132.0436 C8H6NO+ 2 132.0444 -6.11
132.0665 C8H8N2+ 1 132.0682 -12.86
140.0253 C10H4O+ 3 140.0257 -2.7
141.0436 C9H5N2+ 1 141.0447 -8.31
141.0557 C10H7N+ 1 141.0573 -11.52
142.0516 C9H6N2+ 1 142.0525 -6.77
143.0583 C9H7N2+ 1 143.0604 -14.51
146.0105 C4H5ClN3O+ 1 146.0116 -7.29
147.0136 C3[13]CH5ClN3O+ 1 147.0155 -12.39
148.0076 C4H5[37]ClN3O+ 1 148.0092 -10.32
149.0139 C9H6Cl+ 2 149.0153 -9.31
150.0093 C8H5ClN+ 2 150.0105 -8.01
151.0118 C9H6[37]Cl+ 1 151.0129 -7.07
152.0067 C8H5[37]ClN+ 1 152.0081 -9.53
158.0591 C10H8NO+ 1 158.06 -5.86
158.0675 C9H8N3+ 1 158.0713 -23.94
159.0541 C9H7N2O+ 1 159.0553 -7.44
159.0768 C9H9N3+ 1 159.0791 -14.76
160.0613 C9H8N2O+ 1 160.0631 -11.39
169.0383 C10H5N2O+ 2 169.0396 -7.79
177.0203 C9H6ClN2+ 1 177.0214 -6.28
178.0043 C10N3O+ 2 178.0036 3.8
186.065 C10H8N3O+ 1 186.0662 -6.25
187.071 C9[13]CH8N3O+ 1 187.0701 4.59
193.0277 C10H8ClNO+ 1 193.0289 -5.96
194.0319 C9[13]CH8ClNO+ 1 194.0328 -4.76
195.0266 C10H8[37]ClNO+ 1 195.0265 0.65
205.0163 C10H6ClN2O+ 1 205.0163 -0.21
207.0123 C10H6[37]ClN2O+ 1 207.0139 -7.8
222.0423 C10H9ClN3O+ 1 222.0429 -2.44
223.0452 C9[13]CH9ClN3O+ 1 223.0468 -6.91
224.0394 C10H9[37]ClN3O+ 1 224.0405 -4.72
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
119.0594 4880 13
128.9841 40716 114
129.9876 2288 6
130.064 12284 34
130.9813 13816 38
131.0597 8408 23
132.0436 7844 22
132.0665 2228 6
140.0253 2072 5
141.0436 1792 5
141.0557 2156 6
142.0516 4356 12
143.0583 2396 6
146.0105 59808 168
147.0136 2696 7
148.0076 16356 45
149.0139 8608 24
150.0093 10752 30
151.0118 3628 10
152.0067 2944 8
158.0591 4372 12
158.0675 3588 10
159.0541 10296 28
159.0768 3444 9
160.0613 3664 10
169.0383 2752 7
177.0203 3856 10
178.0043 3436 9
186.065 17296 48
187.071 2916 8
193.0277 29676 83
194.0319 4040 11
195.0266 11224 31
205.0163 7220 20
207.0123 2604 7
222.0423 355560 999
223.0452 36052 101
224.0394 95032 267
//
