ACCESSION: MSBNK-Athens_Univ-AU233606
RECORD_TITLE: Chloridazon-methyl-desphenyl; LC-ESI-QTOF; MS2; CE: Ramp 16.6-24.8 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 2336
CH$NAME: Chloridazon-methyl-desphenyl
CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone
CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H6ClN3O
CH$EXACT_MASS: 159.0199395
CH$SMILES: CN1N=CC(N)=C(Cl)C1=O
CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3
CH$LINK: CAS
17254-80-7
CH$LINK: CHEBI
83480
CH$LINK: PUBCHEM
CID:594330
CH$LINK: INCHIKEY
XNSGCNYTNLWRKM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
516658
CH$LINK: COMPTOX
DTXSID80891453
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 16.6-24.8 eV
AC$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 3.339 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$FOCUSED_ION: BASE_PEAK 160.0265
MS$FOCUSED_ION: PRECURSOR_M/Z 160.0272
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: splash10-03di-0900000000-a39e35171c29b5d3ceb4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0284 C2H3N2+ 1 55.0291 -12.06
68.0489 C4H6N+ 1 68.0495 -9.1
69.0441 C3H5N2+ 1 69.0447 -9.75
75.9945 C5O+ 2 75.9944 1.38
86.9993 C4H4Cl+ 1 86.9996 -3.4
87.9947 C3H3ClN+ 1 87.9949 -1.29
89.9919 C3H3[37]ClN+ 1 89.9925 -5.66
103.9903 C3H3ClNO+ 1 103.9898 4.68
115.9904 C4H3ClNO+ 1 115.9898 5.2
116.9978 C4H4ClNO+ 1 116.9976 2.07
118.9946 C4H4[37]ClNO+ 1 118.9952 -4.56
124.05 C5H6N3O+ 1 124.0505 -4.63
130.0049 C5H5ClNO+ 1 130.0054 -4.07
131.0005 C4H4ClN2O+ 1 131.0007 -1.26
131.0123 C5H6ClNO+ 1 131.0132 -6.99
132.0032 C5H5[37]ClNO+ 1 132.003 1.12
133.0118 C5H6[37]ClNO+ 1 133.0108 6.98
145.0029 C4H4ClN3O+ 1 145.0037 -5.82
146.9998 C4H4[37]ClN3O+ 1 147.0013 -10.68
160.0266 C5H7ClN3O+ 1 160.0272 -4.13
161.0294 C4[13]CH7ClN3O+ 1 161.0311 -10.81
162.0236 C5H7[37]ClN3O+ 1 162.0248 -7.2
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
55.0284 6208 6
68.0489 13564 14
69.0441 17364 18
75.9945 17616 19
86.9993 6880 7
87.9947 67404 73
89.9919 13452 14
103.9903 6320 6
115.9904 5896 6
116.9978 50940 55
118.9946 11428 12
124.05 9024 9
130.0049 43140 47
131.0005 7960 8
131.0123 17940 19
132.0032 9460 10
133.0118 4644 5
145.0029 21512 23
146.9998 4740 5
160.0266 913148 999
161.0294 55696 60
162.0236 247660 270
//
