ACCESSION: MSBNK-UFZ-UF401804
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 CID
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$SPLASH: splash10-0udi-1900000000-0112452e1a3226f24b34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0384 C6H5+ 1 77.0386 -1.87
  92.0494 C6H6N+ 1 92.0495 -1.16
  94.065 C6H8N+ 1 94.0651 -1.2
  100.9901 C3H2ClN2+ 1 100.9901 -0.25
  104.0493 C7H6N+ 1 104.0495 -1.46
  105.0447 C6H5N2+ 1 105.0447 -0.43
  119.0008 C3H4ClN2O+ 1 119.0007 1.33
  119.0603 C7H7N2+ 1 119.0604 -0.4
  128.9849 C4H2ClN2O+ 1 128.985 -1.1
  130.0648 C9H8N+ 1 130.0651 -2.31
  131.0602 C8H7N2+ 1 131.0604 -1.25
  132.0444 C8H6NO+ 2 132.0444 0.28
  142.0527 C9H6N2+ 1 142.0525 0.86
  143.0599 C9H7N2+ 1 143.0604 -3.45
  146.0115 C4H5ClN3O+ 1 146.0116 -0.53
  149.0152 C9H6Cl+ 1 149.0153 -0.64
  159.0552 C9H7N2O+ 1 159.0553 -0.67
  159.0678 C10H9NO+ 1 159.0679 -0.59
  177.0212 C9H6ClN2+ 1 177.0214 -1.3
  178.0048 C9H5ClNO+ 1 178.0054 -3.61
  186.066 C10H8N3O+ 1 186.0662 -0.8
  193.0288 C10H8ClNO+ 1 193.0289 -0.42
  195.0321 C9H8ClN2O+ 1 195.032 0.49
  205.0162 C10H6ClN2O+ 1 205.0163 -0.39
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  77.0384 51683.3 90
  92.0494 48159.4 84
  94.065 68214 119
  100.9901 3620 6
  104.0493 569499.6 999
  105.0447 8833.3 15
  119.0008 4221.1 7
  119.0603 13056.6 22
  128.9849 59009 103
  130.0648 6921.1 12
  131.0602 4312 7
  132.0444 6100.2 10
  142.0527 3216.9 5
  143.0599 3569.4 6
  146.0115 31948.4 56
  149.0152 15687.2 27
  159.0552 21822.9 38
  159.0678 4620.4 8
  177.0212 8650.4 15
  178.0048 3861.3 6
  186.066 92942.1 163
  193.0288 80425.6 141
  195.0321 15597.8 27
  205.0162 88538.1 155
//