ACCESSION: MSBNK-Eawag-EA069811
RECORD_TITLE: Chloridazone-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 698

CH$NAME: Chloridazone-desphenyl
CH$NAME: 3(2H)-Pyridazinone, 5-amino-4-chloro-
CH$NAME: 4-amino-5-chloro-1H-pyridazin-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₄ClN₃O
CH$EXACT_MASS: 145.0043
CH$SMILES: c1(c(nncc1N)O)Cl
CH$IUPAC: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)
CH$LINK: CAS 6339-19-1
CH$LINK: PUBCHEM CID:95827
CH$LINK: INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 86506
CH$LINK: COMPTOX DTXSID50212792

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 1.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 146.0113
MS$FOCUSED_ION: PRECURSOR_M/Z 146.0116
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$SPLASH: splash10-0002-0900000000-9090c49d8e4a19e98548
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 0.27
  72.9839 C3H2Cl+ 1 72.984 -0.33
  75.9949 C2H3ClN+ 1 75.9949 0.62
  82.0288 C4H4NO+ 1 82.0287 0.73
  87.9948 C3H3ClN+ 1 87.9949 -0.04
  89.0027 C3H4ClN+ 1 89.0027 0.24
  90.0106 C3H5ClN+ 1 90.0105 0.74
  100.9902 C3H2ClN2+ 1 100.9901 0.57
  101.9741 C3HClNO+ 1 101.9741 -0.08
  116.9976 C4H4ClNO+ 1 116.9976 0.49
  146.0117 C4H5ClN3O+ 1 146.0116 0.58
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  54.0338 28256.5 3
  72.9839 23804.5 2
  75.9949 25135.4 3
  82.0288 11370.2 1
  87.9948 17396.9 2
  89.0027 12490.4 1
  90.0106 34640.4 4
  100.9902 97688.1 12
  101.9741 7978.5 1
  116.9976 292739.3 36
  146.0117 7946388.8 999
//