ACCESSION: MSBNK-UFZ-UF401801
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4018
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$LINK: CHEMSPIDER
14790
CH$LINK: COMPTOX
DTXSID3034872
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.587 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1326
MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-00di-2390000000-9369055864dd047ab01b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.9948 C2H3ClN+ 1 75.9949 -1.3
77.0385 C6H5+ 1 77.0386 -1.08
83.0239 C3H3N2O+ 1 83.024 -0.63
87.9949 C3H3ClN+ 1 87.9949 0.12
92.0494 C6H6N+ 1 92.0495 -0.58
93.0573 C6H7N+ 1 93.0573 -0.32
94.0651 C6H8N+ 1 94.0651 -0.71
95.0491 C6H7O+ 1 95.0491 -0.07
100.9901 C3H2ClN2+ 1 100.9901 -0.25
101.9741 C3HClNO+ 1 101.9741 0.22
104.0494 C7H6N+ 1 104.0495 -0.58
105.0446 C6H5N2+ 1 105.0447 -0.79
116.0495 C8H6N+ 1 116.0495 -0.16
116.9974 C4H4ClNO+ 1 116.9976 -1.68
119.0007 C3H4ClN2O+ 1 119.0007 -0.01
119.0605 C7H7N2+ 1 119.0604 1.2
120.0443 C7H6NO+ 2 120.0444 -0.38
128.985 C4H2ClN2O+ 1 128.985 -0.39
130.0652 C9H8N+ 1 130.0651 0.74
131.0605 C8H7N2+ 1 131.0604 0.61
132.0444 C8H6NO+ 2 132.0444 0.4
142.053 C9H6N2+ 1 142.0525 2.9
146.0116 C4H5ClN3O+ 1 146.0116 -0.01
149.0152 C9H6Cl+ 1 149.0153 -0.23
150.0106 C8H5ClN+ 1 150.0105 0.87
158.0715 C9H8N3+ 1 158.0713 1.26
159.0554 C9H7N2O+ 1 159.0553 0.48
159.0679 C10H9NO+ 1 159.0679 0.46
160.0632 C9H8N2O+ 1 160.0631 0.26
177.0216 C9H6ClN2+ 1 177.0214 0.94
178.0054 C9H5ClNO+ 1 178.0054 0
186.0663 C10H8N3O+ 1 186.0662 0.59
187.0742 C10H9N3O+ 1 187.074 0.97
193.029 C10H8ClNO+ 1 193.0289 0.37
195.0321 C9H8ClN2O+ 1 195.032 0.8
205.0164 C10H6ClN2O+ 1 205.0163 0.35
222.0427 C10H9ClN3O+ 1 222.0429 -0.75
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
75.9948 4827 2
77.0385 93408.5 42
83.0239 8249.8 3
87.9949 12410 5
92.0494 266443.2 122
93.0573 10324.3 4
94.0651 105156.5 48
95.0491 6799.4 3
100.9901 11141.3 5
101.9741 5194.2 2
104.0494 476116.9 218
105.0446 24562.9 11
116.0495 2633.9 1
116.9974 2245 1
119.0007 7057.9 3
119.0605 11335.4 5
120.0443 3487.7 1
128.985 114884.3 52
130.0652 10055.2 4
131.0605 8218.1 3
132.0444 7453.8 3
142.053 3220.1 1
146.0116 78419.4 36
149.0152 8682 3
150.0106 8173.3 3
158.0715 3857.5 1
159.0554 18675 8
159.0679 3031.2 1
160.0632 3946.2 1
177.0216 8762 4
178.0054 5136.5 2
186.0663 45728.1 21
187.0742 2843.6 1
193.029 60257.4 27
195.0321 10410.3 4
205.0164 26027.4 11
222.0427 2173181.5 999
//
