ACCESSION: MSBNK-Athens_Univ-AU231704
RECORD_TITLE: Chloridazon; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 5.313 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: splash10-0002-0910000000-226e969f2f4513fcf3bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
113.0373 C9H5+ 2 113.0386 -11.03
114.0344 C8H4N+ 1 114.0338 5.25
114.0461 C9H6+ 1 114.0464 -2.42
115.0393 C8H5N+ 1 115.0417 -20.6
115.0527 C9H7+ 1 115.0542 -13.29
116.0491 C8H6N+ 1 116.0495 -3.06
116.9971 C4H4ClNO+ 1 116.9976 -4.18
117.0558 C8H7N+ 1 117.0573 -12.53
118.0506 C7H6N2+ 1 118.0525 -16.87
118.9955 C4H4[37]ClNO+ 1 118.9952 2.72
119.0587 C7H7N2+ 1 119.0604 -14.03
120.0435 C7H6NO+ 2 120.0444 -7.49
122.9987 C7H4Cl+ 1 122.9996 -7.44
124.9953 C7H4[37]Cl+ 1 124.9972 -15.59
125.0148 C7H6Cl+ 2 125.0153 -3.77
128.0485 C9H6N+ 1 128.0495 -7.35
128.9836 C4H2ClN2O+ 1 128.985 -10.89
129.0553 C9H7N+ 1 129.0573 -15.77
129.9869 C3[13]CH2ClN2O+ 1 129.9889 -15.65
130.0636 C9H8N+ 1 130.0651 -11.43
130.9808 C4H2[37]ClN2O+ 1 130.9826 -13.57
130.9989 C4H4ClN2O+ 1 131.0007 -13.27
131.0593 C8H7N2+ 1 131.0604 -8.42
132.0437 C8H6NO+ 2 132.0444 -5.21
132.0655 C8H8N2+ 1 132.0682 -20.55
133.0507 C8H7NO+ 1 133.0522 -11.73
138.0083 C8N3+ 3 138.0087 -2.65
140.0246 C7H7ClN+ 3 140.0262 -11.1
140.0481 C10H6N+ 1 140.0495 -9.67
141.0556 C10H7N+ 1 141.0573 -12.06
142.0219 C7H7[37]ClN+ 1 142.0238 -13.35
142.0514 C9H6N2+ 1 142.0525 -8.02
143.0343 C9H5NO+ 2 143.0366 -15.84
143.0587 C9H7N2+ 1 143.0604 -11.43
144.0433 C9H6NO+ 2 144.0444 -7.54
144.0659 C9H8N2+ 1 144.0682 -16.01
145.0749 C9H9N2+ 1 145.076 -7.43
146.01 C4H5ClN3O+ 1 146.0116 -10.84
147.0131 C3[13]CH5ClN3O+ 1 147.0155 -15.86
147.0535 C8H7N2O+ 1 147.0553 -11.96
148.0068 C4H5[37]ClN3O+ 1 148.0092 -16.01
149.0136 C9H6Cl+ 2 149.0153 -11.04
150.0088 C8H5ClN+ 2 150.0105 -11.04
151.0114 C9H6[37]Cl+ 1 151.0129 -9.33
152.0068 C8H5[37]ClN+ 1 152.0081 -8.36
153.0092 C6H4ClN3+ 3 153.0088 2.19
156.0449 C7H9ClN2+ 2 156.0449 -0.13
157.052 C10H7NO+ 1 157.0522 -1.47
158.0583 C10H8NO+ 1 158.06 -10.89
159.054 C9H7N2O+ 1 159.0553 -8.41
159.076 C9H9N3+ 1 159.0791 -19.56
160.0616 C9H8N2O+ 1 160.0631 -9.62
164.0252 C10H2N3+ 2 164.0243 5.05
166.0045 C9N3O+ 2 166.0036 5.47
167.0147 C8H6ClNO+ 2 167.0132 8.44
168.0214 C8H7ClNO+ 2 168.0211 2.02
169.0369 C10H5N2O+ 2 169.0396 -15.99
170.0441 C10H6N2O+ 2 170.0475 -19.58
176.0026 C10H5ClO+ 2 176.0023 1.33
176.0244 C10H7ClN+ 1 176.0262 -10.02
177.0175 C9H6ClN2+ 1 177.0214 -22.25
178.0039 C9H5ClNO+ 2 178.0054 -8.46
179.0171 C9H6ClNO+ 1 179.0132 21.67
180.003 C9H5[37]ClNO+ 1 180.003 0.04
186.0644 C10H8N3O+ 1 186.0662 -9.57
187.0681 C9[13]CH8N3O+ 1 187.0701 -10.48
193.0275 C10H8ClNO+ 1 193.0289 -7.31
194.0324 C9[13]CH8ClNO+ 1 194.0328 -2.21
195.0255 C10H8[37]ClNO+ 1 195.0265 -5.17
205.0164 C10H6ClN2O+ 1 205.0163 0.55
207.0153 C10H6[37]ClN2O+ 1 207.0139 6.6
222.0413 C10H9ClN3O+ 1 222.0429 -7.12
223.0435 C9[13]CH9ClN3O+ 1 223.0468 -14.64
224.0388 C10H9[37]ClN3O+ 1 224.0405 -7.43
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
113.0373 364 8
114.0344 824 19
114.0461 924 21
115.0393 676 15
115.0527 984 22
116.0491 732 17
116.9971 2108 49
117.0558 1084 25
118.0506 312 7
118.9955 948 22
119.0587 2144 50
120.0435 568 13
122.9987 2700 63
124.9953 740 17
125.0148 1188 27
128.0485 1132 26
128.9836 17016 397
129.0553 1400 32
129.9869 824 19
130.0636 15992 373
130.9808 5612 131
130.9989 552 12
131.0593 7252 169
132.0437 5884 137
132.0655 3096 72
133.0507 1440 33
138.0083 684 15
140.0246 1304 30
140.0481 3612 84
141.0556 5452 127
142.0219 348 8
142.0514 4916 114
143.0343 424 9
143.0587 1824 42
144.0433 516 12
144.0659 508 11
145.0749 624 14
146.01 42768 999
147.0131 2600 60
147.0535 436 10
148.0068 16656 389
149.0136 7060 164
150.0088 13592 317
151.0114 3160 73
152.0068 3292 76
153.0092 316 7
156.0449 460 10
157.052 416 9
158.0583 3364 78
159.054 3788 88
159.076 976 22
160.0616 1676 39
164.0252 736 17
166.0045 832 19
167.0147 408 9
168.0214 600 14
169.0369 2008 46
170.0441 416 9
176.0026 568 13
176.0244 1300 30
177.0175 964 22
178.0039 896 20
179.0171 552 12
180.003 336 7
186.0644 3632 84
187.0681 492 11
193.0275 8792 205
194.0324 1056 24
195.0255 3484 81
205.0164 968 22
207.0153 504 11
222.0413 19216 448
223.0435 2668 62
224.0388 6952 162
//
