ACCESSION: EA008813
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; 90%; R=30000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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: C10H8Cl1N3O1
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$LINK: CHEMSPIDER 14790
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  53.0385 1 C4H5+ 53.0386 -1.63
  55.029 1 C2H3N2+ 55.0291 -0.99
  63.9948 1 CH3ClN+ 63.9949 -0.99
  65.0386 1 C5H5+ 65.0386 -0.1
  66.0212 1 C3H2N2+ 66.0212 -0.6
  73.9792 1 C2HClN+ 73.9792 -0.45
  75.9949 1 C2H3ClN+ 75.9949 0.22
  77.0386 1 C6H5+ 77.0386 0.43
  81.0335 1 C5H5O+ 81.0335 0.48
  87.9949 1 C3H3ClN+ 87.9949 0.08
  92.0495 1 C6H6N+ 92.0495 0.26
  93.0573 1 C6H7N+ 93.0573 -0.11
  94.0651 1 C6H8N+ 94.0651 -0.06
  95.0491 1 C6H7O+ 95.0491 0.09
  100.9901 1 C3H2ClN2+ 100.9901 -0.02
  101.9741 1 C3HClNO+ 101.9741 0.02
  104.0495 1 C7H6N+ 104.0495 -0.05
  105.0447 1 C6H5N2+ 105.0447 -0.04
  114.0337 1 C8H4N+ 114.0338 -0.66
  116.9976 1 C4H4ClNO+ 116.9976 -0.28
  119.0604 1 C7H7N2+ 119.0604 0.04
  122.9995 1 C7H4Cl+ 122.9996 -0.44
  125.0152 1 C7H6Cl+ 125.0153 -0.83
  128.985 1 C4H2ClN2O+ 128.985 -0.29
  130.0651 1 C9H8N+ 130.0651 -0.12
  131.0604 1 C8H7N2+ 131.0604 -0.11
  132.0444 1 C8H6NO+ 132.0444 -0.23
  132.0684 1 C8H8N2+ 132.0682 1.29
  142.0525 1 C9H6N2+ 142.0525 -0.21
  146.0115 1 C4H5ClN3O+ 146.0116 -0.11
  149.0154 1 C9H6Cl+ 149.0153 0.64
  150.0105 1 C8H5ClN+ 150.0105 -0.16
  158.0607 1 C10H8NO+ 158.06 4.11
  159.0553 1 C9H7N2O+ 159.0553 0
  160.063 1 C9H8N2O+ 160.0631 -0.78
  186.0658 1 C10H8N3O+ 186.0662 -2.3
  193.029 1 C10H8ClNO+ 193.0289 0.35
  222.0421 1 C10H9ClN3O+ 222.0429 -3.54
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  53.0385 6086.7 38
  55.029 4873.6 30
  63.9948 6651.4 41
  65.0386 88403.1 557
  66.0212 3540.5 22
  73.9792 3210 20
  75.9949 5793.3 36
  77.0386 122456.1 772
  81.0335 1444.4 9
  87.9949 28662.4 180
  92.0495 158410.1 999
  93.0573 21087.9 132
  94.0651 31140.5 196
  95.0491 14481.6 91
  100.9901 40454.9 255
  101.9741 4019.9 25
  104.0495 79443.4 501
  105.0447 41248.4 260
  114.0337 2329.6 14
  116.9976 6430.4 40
  119.0604 4382.8 27
  122.9995 1946.3 12
  125.0152 2391 15
  128.985 40097.6 252
  130.0651 17946.1 113
  131.0604 6828.3 43
  132.0444 5208.1 32
  132.0684 2389.5 15
  142.0525 2441.2 15
  146.0115 47628.1 300
  149.0154 3292.2 20
  150.0105 13287.5 83
  158.0607 1375.6 8
  159.0553 4149.9 26
  160.063 1564.2 9
  186.0658 1963.8 12
  193.029 7949.3 50
  222.0421 6645.7 41
