ACCESSION: MSBNK-CASMI_2016-SM840201
RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8402
CH$NAME: Chloridazon
CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H8ClN3O
CH$EXACT_MASS: 221.03559
CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)c1ccccc1
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.549 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 239.1499
MS$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 2.3.1
PK$SPLASH: splash10-00di-1190000000-ad73f6c34ed1c46cf423
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0388 C4H5+ 1 53.0386 3.33
55.0293 C2H3N2+ 1 55.0291 3.85
63.9949 CH3ClN+ 1 63.9949 1.39
65.0387 C5H5+ 1 65.0386 1.45
75.9949 C2H3ClN+ 1 75.9949 1.05
77.0385 C6H5+ 1 77.0386 -0.77
83.024 C3H3N2O+ 1 83.024 0.22
87.9948 C3H3ClN+ 2 87.9949 -0.78
92.0495 C6H6N+ 1 92.0495 -0.16
93.0573 C6H7N+ 1 93.0573 -0.17
94.0651 C6H8N+ 1 94.0651 -0.34
95.0491 C6H7O+ 1 95.0491 0.04
100.9901 C3H2ClN2+ 1 100.9901 -0.51
104.0495 C7H6N+ 1 104.0495 -0.07
105.0448 C6H5N2+ 1 105.0447 0.24
119.0007 C3H4ClN2O+ 1 119.0007 0.07
119.0602 C7H7N2+ 1 119.0604 -1.08
120.0444 C7H6NO+ 2 120.0444 -0.07
128.985 C4H2ClN2O+ 1 128.985 -0.03
130.065 C9H8N+ 1 130.0651 -0.77
131.0603 C8H7N2+ 1 131.0604 -0.41
132.0444 C8H6NO+ 2 132.0444 0.2
146.0115 C4H5ClN3O+ 1 146.0116 -0.25
149.0151 C9H6Cl+ 1 149.0153 -0.77
150.0104 C8H5ClN+ 1 150.0105 -0.4
159.0554 C9H7N2O+ 1 159.0553 0.83
177.0214 C9H6ClN2+ 1 177.0214 0.22
186.0662 C10H8N3O+ 1 186.0662 0.25
193.0291 C10H8ClNO+ 1 193.0289 0.85
195.0317 C9H8ClN2O+ 1 195.032 -1.3
205.0165 C10H6ClN2O+ 1 205.0163 0.91
222.0428 C10H9ClN3O+ 1 222.0429 -0.21
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
53.0388 314790.5 1
55.0293 387247.2 2
63.9949 283877.5 1
65.0387 1519289.6 9
75.9949 175884 1
77.0385 1262510.1 7
83.024 528394.5 3
87.9948 338344.3 2
92.0495 9526409 56
93.0573 352664.9 2
94.0651 3233465 19
95.0491 1895292.4 11
100.9901 455953.8 2
104.0495 15295549 90
105.0448 556994 3
119.0007 169887.1 1
119.0602 348275 2
120.0444 186304.1 1
128.985 2863790.2 16
130.065 245637.1 1
131.0603 186026.3 1
132.0444 275370.9 1
146.0115 1872191.6 11
149.0151 317255.3 1
150.0104 169178.9 1
159.0554 448257 2
177.0214 217636.4 1
186.0662 955867.8 5
193.0291 1394672.4 8
195.0317 250797.1 1
205.0165 513807.5 3
222.0428 168543760 999
//
