ACCESSION: MSBNK-Eawag-EA008801
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [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 7500
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$SPLASH: splash10-0udi-1920000000-b3c0fa90501ce1bd1cfb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.3
  92.0496 C6H6N+ 1 92.0495 0.92
  94.0652 C6H8N+ 1 94.0651 0.47
  104.0495 C7H6N+ 1 104.0495 0.71
  128.9851 C4H2ClN2O+ 1 128.985 0.8
  130.0651 C9H8N+ 1 130.0651 -0.58
  146.0115 C4H5ClN3O+ 1 146.0116 -0.18
  159.0554 C9H7N2O+ 1 159.0553 0.88
  177.022 C9H6ClN2+ 1 177.0214 3.43
  186.0662 C10H8N3O+ 1 186.0662 0.12
  193.029 C10H8ClNO+ 1 193.0289 0.55
  195.0328 C9H8ClN2O+ 1 195.032 4.43
  205.0163 C10H6ClN2O+ 1 205.0163 0.16
  222.0428 C10H9ClN3O+ 1 222.0429 -0.12
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  77.0386 52544 93
  92.0496 50760.4 89
  94.0652 72596 128
  104.0495 563931.4 999
  128.9851 55601.9 98
  130.0651 5225.4 9
  146.0115 35191.8 62
  159.0554 22016.4 39
  177.022 10673.3 18
  186.0662 91628.1 162
  193.029 78169.9 138
  195.0328 10310.3 18
  205.0163 71523.5 126
  222.0428 161570 286
//