ACCESSION: EA008806
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  53.0386 1 C4H5+ 53.0386 -0.12
  55.0291 1 C2H3N2+ 55.0291 0.1
  63.9949 1 CH3ClN+ 63.9949 0.73
  65.0386 1 C5H5+ 65.0386 0.82
  66.0214 1 C3H2N2+ 66.0212 2.58
  67.0293 1 C3H3N2+ 67.0291 3.21
  75.9948 1 C2H3ClN+ 75.9949 -1.23
  77.0387 1 C6H5+ 77.0386 0.95
  83.024 1 C3H3N2O+ 83.024 0.13
  87.9949 1 C3H3ClN+ 87.9949 0.53
  92.0496 1 C6H6N+ 92.0495 1.46
  93.0574 1 C6H7N+ 93.0573 1.18
  94.0653 1 C6H8N+ 94.0651 1.32
  95.0492 1 C6H7O+ 95.0491 0.41
  100.9902 1 C3H2ClN2+ 100.9901 1.07
  101.9743 1 C3HClNO+ 101.9741 1.39
  104.0496 1 C7H6N+ 104.0495 1.39
  105.0448 1 C6H5N2+ 105.0447 0.91
  116.9976 1 C4H4ClNO+ 116.9976 -0.02
  119.0012 1 C3H4ClN2O+ 119.0007 4.4
  119.0603 1 C7H7N2+ 119.0604 -0.79
  125.0151 1 C7H6Cl+ 125.0153 -1.55
  128.9851 1 C4H2ClN2O+ 128.985 0.65
  130.0652 1 C9H8N+ 130.0651 0.26
  131.0605 1 C8H7N2+ 131.0604 0.8
  132.0445 1 C8H6NO+ 132.0444 0.6
  132.0684 1 C8H8N2+ 132.0682 1.82
  140.0268 1 C7H7ClN+ 140.0262 4.55
  142.0528 1 C9H6N2+ 142.0525 1.9
  146.0117 1 C4H5ClN3O+ 146.0116 1.19
  149.0156 1 C9H6Cl+ 149.0153 2.05
  150.0108 1 C8H5ClN+ 150.0105 2.18
  158.0606 1 C10H8NO+ 158.06 3.29
  158.0713 1 C9H8N3+ 158.0713 0.23
  159.0554 1 C9H7N2O+ 159.0553 0.51
  160.0631 1 C9H8N2O+ 160.0631 0.1
  177.0219 1 C9H6ClN2+ 177.0214 2.98
  186.0663 1 C10H8N3O+ 186.0662 0.82
  193.0291 1 C10H8ClNO+ 193.0289 1.18
  195.032 1 C9H8ClN2O+ 195.032 0.32
  205.0164 1 C10H6ClN2O+ 205.0163 0.26
  222.0432 1 C10H9ClN3O+ 222.0429 1.46
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  53.0386 11335.1 26
  55.0291 21226.1 49
  63.9949 11794.9 27
  65.0386 109653.1 256
  66.0214 4430.6 10
  67.0293 4232.1 9
  75.9948 9261.2 21
  77.0387 196338.7 460
  83.024 9810.7 22
  87.9949 43406.1 101
  92.0496 426364.8 999
  93.0574 33369.6 78
  94.0653 103339.3 242
  95.0492 25838.4 60
  100.9902 52316.6 122
  101.9743 14723.6 34
  104.0496 357242.9 837
  105.0448 59899.7 140
  116.9976 8012.6 18
  119.0012 4563.9 10
  119.0603 15054.1 35
  125.0151 2560.9 6
  128.9851 129221.3 302
  130.0652 26496.3 62
  131.0605 18755.4 43
  132.0445 16565.3 38
  132.0684 3637.1 8
  140.0268 6008 14
  142.0528 6051.3 14
  146.0117 124728.3 292
  149.0156 12135.8 28
  150.0108 30797.3 72
  158.0606 7200.3 16
  158.0713 3998.9 9
  159.0554 14111.3 33
  160.0631 6587.2 15
  177.0219 4105 9
  186.0663 14652.4 34
  193.0291 53257.3 124
  195.032 5791 13
  205.0164 10151.4 23
  222.0432 316719.1 742
