ACCESSION: MSBNK-Eawag-EA008814
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 88

CH$NAME: Chloridazon
CH$NAME: 5-amino-4-chloro-2-phenyl-3-pyridazinone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₈ClN₃O
CH$EXACT_MASS: 221.0350
CH$SMILES: ClC(=C(N)C=N1)C(=O)N1-c(ccc2)cc2
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$LINK: PUBCHEM CID:15546
CH$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 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 222.0432
MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0udi-1910000000-72a5eabc9bc22f8719ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -0.73
  92.0495 C6H6N+ 1 92.0495 -0.17
  94.0651 C6H8N+ 1 94.0651 -0.27
  104.0495 C7H6N+ 1 104.0495 0.04
  105.0447 C6H5N2+ 1 105.0447 -0.42
  128.9849 C4H2ClN2O+ 1 128.985 -0.52
  130.0649 C9H8N+ 1 130.0651 -2.12
  146.0116 C4H5ClN3O+ 1 146.0116 0.17
  149.0154 C9H6Cl+ 1 149.0153 0.64
  158.0601 C10H8NO+ 1 158.06 0.38
  159.0554 C9H7N2O+ 1 159.0553 0.82
  186.0661 C10H8N3O+ 1 186.0662 -0.64
  193.0288 C10H8ClNO+ 1 193.0289 -0.38
  195.0318 C9H8ClN2O+ 1 195.032 -0.7
  205.0163 C10H6ClN2O+ 1 205.0163 -0.28
  222.0427 C10H9ClN3O+ 1 222.0429 -0.84
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  77.0385 8842.6 68
  92.0495 7659.1 59
  94.0651 15614 120
  104.0495 129307.5 999
  105.0447 1915.4 14
  128.9849 9200.9 71
  130.0649 1113.4 8
  146.0116 4734.3 36
  149.0154 4490.2 34
  158.0601 1175.2 9
  159.0554 3189.6 24
  186.0661 19959.7 154
  193.0288 17683.9 136
  195.0318 3549.5 27
  205.0163 15624.4 120
  222.0427 12775.7 98
//