ACCESSION: MSBNK-UFZ-UF401803
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 35; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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$SPLASH: splash10-00di-0190000000-f9d0b8ddb07d26c18006
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -1.57
  92.0494 C6H6N+ 1 92.0495 -0.58
  94.065 C6H8N+ 1 94.0651 -1.03
  104.0494 C7H6N+ 1 104.0495 -1.09
  105.0444 C6H5N2+ 1 105.0447 -2.97
  119.0604 C7H7N2+ 1 119.0604 0.24
  128.985 C4H2ClN2O+ 1 128.985 -0.39
  130.0649 C9H8N+ 1 130.0651 -1.84
  146.0115 C4H5ClN3O+ 1 146.0116 -0.63
  149.0151 C9H6Cl+ 1 149.0153 -1.16
  159.0552 C9H7N2O+ 1 159.0553 -0.77
  159.0682 C10H9NO+ 1 159.0679 2.38
  177.0208 C9H6ClN2+ 1 177.0214 -3.46
  186.0662 C10H8N3O+ 1 186.0662 -0.06
  193.0289 C10H8ClNO+ 1 193.0289 -0.18
  195.0318 C9H8ClN2O+ 1 195.032 -0.61
  205.0164 C10H6ClN2O+ 1 205.0163 0.65
  222.0426 C10H9ClN3O+ 1 222.0429 -1.23
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  77.0385 25988.8 8
  92.0494 20544 6
  94.065 36187.8 12
  104.0494 289570 98
  105.0444 3061.1 1
  119.0604 4674.7 1
  128.985 30230.4 10
  130.0649 3742.9 1
  146.0115 16502.1 5
  149.0151 8672.4 2
  159.0552 11741.3 3
  159.0682 3352.5 1
  177.0208 3041.8 1
  186.0662 50494.1 17
  193.0289 40064.1 13
  195.0318 5623.1 1
  205.0164 41593.6 14
  222.0426 2944887.8 999
//