ACCESSION: EA008807
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; 90%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  53.0385 1 C4H5+ 53.0386 -0.88
  55.029 1 C2H3N2+ 55.0291 -1.54
  63.9949 1 CH3ClN+ 63.9949 1.04
  65.0386 1 C5H5+ 65.0386 0.21
  66.0212 1 C3H2N2+ 66.0212 -1.2
  67.0291 1 C3H3N2+ 67.0291 0.38
  73.9793 1 C2HClN+ 73.9792 1.04
  75.9949 1 C2H3ClN+ 75.9949 0.75
  77.0386 1 C6H5+ 77.0386 0.56
  81.0334 1 C5H5O+ 81.0335 -1.37
  83.0241 1 C3H3N2O+ 83.024 1.09
  87.9949 1 C3H3ClN+ 87.9949 0.53
  92.0495 1 C6H6N+ 92.0495 0.81
  93.0574 1 C6H7N+ 93.0573 0.75
  94.0652 1 C6H8N+ 94.0651 0.79
  95.0491 1 C6H7O+ 95.0491 -0.22
  100.9901 1 C3H2ClN2+ 100.9901 0.47
  101.9741 1 C3HClNO+ 101.9741 0.22
  104.0495 1 C7H6N+ 104.0495 0.33
  105.0447 1 C6H5N2+ 105.0447 0.15
  114.0337 1 C8H4N+ 114.0338 -1.28
  116.9977 1 C4H4ClNO+ 116.9976 1.26
  117.0576 1 C8H7N+ 117.0573 2.73
  119.0603 1 C7H7N2+ 119.0604 -0.79
  122.9994 1 C7H4Cl+ 122.9996 -1.25
  128.9851 1 C4H2ClN2O+ 128.985 0.26
  130.0652 1 C9H8N+ 130.0651 0.57
  131.0606 1 C8H7N2+ 131.0604 1.57
  132.0443 1 C8H6NO+ 132.0444 -0.53
  132.0685 1 C8H8N2+ 132.0682 2.35
  140.0264 1 C7H7ClN+ 140.0262 2.05
  142.0531 1 C9H6N2+ 142.0525 3.59
  146.0117 1 C4H5ClN3O+ 146.0116 0.71
  149.0152 1 C9H6Cl+ 149.0153 -0.1
  150.0105 1 C8H5ClN+ 150.0105 -0.09
  158.06 1 C10H8NO+ 158.06 -0.32
  159.0552 1 C9H7N2O+ 159.0553 -0.31
  159.0795 1 C9H9N3+ 159.0791 2.59
  186.0658 1 C10H8N3O+ 186.0662 -2.19
  193.0293 1 C10H8ClNO+ 193.0289 2.37
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  53.0385 10138.6 33
  55.029 17535.9 57
  63.9949 13070.6 42
  65.0386 177703.2 578
  66.0212 13312.8 43
  67.0291 3947.8 12
  73.9793 4039.5 13
  75.9949 12098.2 39
  77.0386 244860.5 797
  81.0334 2605.6 8
  83.0241 3904.3 12
  87.9949 56705.6 184
  92.0495 306616.1 999
  93.0574 49416.7 161
  94.0652 76079.2 247
  95.0491 36315.1 118
  100.9901 77810.6 253
  101.9741 9457.7 30
  104.0495 172051 560
  105.0447 67265.3 219
  114.0337 4590.9 14
  116.9977 10469.9 34
  117.0576 3422.5 11
  119.0603 8893.7 28
  122.9994 5673.8 18
  128.9851 79212.3 258
  130.0652 31941.3 104
  131.0606 14694.6 47
  132.0443 15805.6 51
  132.0685 5492.4 17
  140.0264 3106.7 10
  142.0531 6212.5 20
  146.0117 106971.7 348
  149.0152 9449.7 30
  150.0105 20999.2 68
  158.06 5076.9 16
  159.0552 3081.4 10
  159.0795 2760.1 8
  186.0658 5743 18
  193.0293 17344.8 56
