ACCESSION: MSBNK-Eawag-EA069911
RECORD_TITLE: Chloridazone-methyl-desphenyl; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 699

CH$NAME: Chloridazone-methyl-desphenyl
CH$NAME: 1-Methyl-4-amino-5-chloro-6-oxo-(1H)-pyridazine
CH$NAME: 5-amino-4-chloro-2-methyl-3-pyridazinone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₆ClN₃O
CH$EXACT_MASS: 159.0199
CH$SMILES: ClC(=C(C=N1)N)C(=O)N1C
CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3
CH$LINK: CAS 17254-80-7
CH$LINK: PUBCHEM CID:594330
CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 516658
CH$LINK: COMPTOX DTXSID80891453

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 2.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 160.0271
MS$FOCUSED_ION: PRECURSOR_M/Z 160.0272
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$SPLASH: splash10-03di-0900000000-06b714d7c46941e44b6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0495 C4H6N+ 1 68.0495 0.06
  69.0448 C3H5N2+ 1 69.0447 0.51
  75.9949 C2H3ClN+ 1 75.9949 0.35
  86.9996 C4H4Cl+ 1 86.9996 -0.16
  87.9949 C3H3ClN+ 1 87.9949 0.42
  97.0635 C4H7N3+ 1 97.0634 0.53
  103.9898 C3H3ClNO+ 1 103.9898 0.6
  115.9898 C4H3ClNO+ 1 115.9898 0.02
  116.9977 C4H4ClNO+ 1 116.9976 0.57
  124.0507 C5H6N3O+ 1 124.0505 0.98
  128.985 C4H2ClN2O+ 1 128.985 0.18
  130.0055 C5H5ClNO+ 1 130.0054 0.94
  131.0008 C4H4ClN2O+ 1 131.0007 1.32
  131.0133 C5H6ClNO+ 1 131.0132 0.51
  132.0085 C4H5ClN2O+ 1 132.0085 0.29
  133.0164 C4H6ClN2O+ 1 133.0163 0.47
  145.0038 C4H4ClN3O+ 1 145.0037 0.55
  158.0119 C5H5ClN3O+ 1 158.0116 2.18
  160.0273 C5H7ClN3O+ 1 160.0272 0.78
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  68.0495 53958.4 1
  69.0448 39388.5 1
  75.9949 63585.2 2
  86.9996 33357.8 1
  87.9949 229589.3 8
  97.0635 28619.5 1
  103.9898 51615.4 1
  115.9898 61187.3 2
  116.9977 747673.2 26
  124.0507 139540 4
  128.985 30997.1 1
  130.0055 472450.3 16
  131.0008 146068 5
  131.0133 203104.1 7
  132.0085 62986.3 2
  133.0164 43850.3 1
  145.0038 193579.6 6
  158.0119 38217.7 1
  160.0273 28578560.7 999
//