ACCESSION: MSBNK-UFZ-UF401802
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 80; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-0f96-7910000000-830238f8fed448b91ea6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.9948 C2H3ClN+ 1 75.9949 -0.9
77.0385 C6H5+ 1 77.0386 -1.47
83.0239 C3H3N2O+ 1 83.024 -1.55
87.9948 C3H3ClN+ 2 87.9949 -0.66
92.0494 C6H6N+ 1 92.0495 -0.91
93.0572 C6H7N+ 1 93.0573 -0.89
94.065 C6H8N+ 1 94.0651 -1.12
95.0491 C6H7O+ 1 95.0491 -0.79
100.99 C3H2ClN2+ 1 100.9901 -0.78
101.9741 C3HClNO+ 1 101.9741 -0.3
104.0494 C7H6N+ 1 104.0495 -1.02
105.0446 C6H5N2+ 1 105.0447 -1.3
116.0494 C8H6N+ 1 116.0495 -0.3
116.9976 C4H4ClNO+ 1 116.9976 -0.25
119.0009 C3H4ClN2O+ 1 119.0007 2.23
119.0603 C7H7N2+ 1 119.0604 -0.21
120.0444 C7H6NO+ 2 120.0444 0.26
128.9849 C4H2ClN2O+ 1 128.985 -0.98
130.065 C9H8N+ 1 130.0651 -0.67
131.0603 C8H7N2+ 1 131.0604 -0.55
132.0443 C8H6NO+ 2 132.0444 -0.64
142.0526 C9H6N2+ 1 142.0525 0.22
143.0602 C9H7N2+ 1 143.0604 -1.42
146.0115 C4H5ClN3O+ 1 146.0116 -0.74
149.0152 C9H6Cl+ 1 149.0153 -0.54
150.0105 C8H5ClN+ 1 150.0105 -0.35
158.071 C9H8N3+ 1 158.0713 -1.54
159.0554 C9H7N2O+ 1 159.0553 0.86
159.0676 C10H9NO+ 1 159.0679 -1.84
160.0631 C9H8N2O+ 1 160.0631 -0.03
166.0047 C8H5ClNO+ 1 166.0054 -4.15
177.0213 C9H6ClN2+ 1 177.0214 -0.44
178.0057 C9H5ClNO+ 1 178.0054 1.71
186.0664 C10H8N3O+ 1 186.0662 1.25
193.0288 C10H8ClNO+ 1 193.0289 -0.34
195.0317 C9H8ClN2O+ 1 195.032 -1.47
205.0164 C10H6ClN2O+ 1 205.0163 0.42
222.0427 C10H9ClN3O+ 1 222.0429 -0.68
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
75.9948 15101.3 25
77.0385 346251 588
83.0239 5916.5 10
87.9948 67349.8 114
92.0494 587860 999
93.0572 56162.7 95
94.065 126502.5 214
95.0491 33917.8 57
100.99 107627.8 182
101.9741 17055.9 28
104.0494 440653.5 748
105.0446 128229.7 217
116.0494 5523.6 9
116.9976 18028.2 30
119.0009 5767.1 9
119.0603 20565 34
120.0444 8097.6 13
128.9849 178315.9 303
130.065 43256.6 73
131.0603 23413.4 39
132.0443 22995.9 39
142.0526 12281.2 20
143.0602 2881.9 4
146.0115 193777.5 329
149.0152 16551.6 28
150.0105 37951.7 64
158.071 6117.7 10
159.0554 15854.1 26
159.0676 2609.9 4
160.0631 4892.9 8
166.0047 2488.9 4
177.0213 6618.7 11
178.0057 4888.3 8
186.0664 18684.6 31
193.0288 60838 103
195.0317 7085.3 12
205.0164 9782.2 16
222.0427 207524.9 352
//
