ACCESSION: EA008812
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; 75%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.2 min
AC$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 -0.69
  55.029 1 C2H3N2+ 55.0291 -1.35
  63.9949 1 CH3ClN+ 63.9949 0.26
  65.0386 1 C5H5+ 65.0386 -0.1
  66.0214 1 C3H2N2+ 66.0212 1.83
  67.0289 1 C3H3N2+ 67.0291 -2.31
  75.9949 1 C2H3ClN+ 75.9949 0.35
  77.0386 1 C6H5+ 77.0386 0.43
  83.0241 1 C3H3N2O+ 83.024 0.85
  87.9949 1 C3H3ClN+ 87.9949 0.42
  92.0495 1 C6H6N+ 92.0495 0.7
  93.0573 1 C6H7N+ 93.0573 0.1
  94.0652 1 C6H8N+ 94.0651 0.26
  95.0493 1 C6H7O+ 95.0491 1.25
  100.9902 1 C3H2ClN2+ 100.9901 0.57
  101.9742 1 C3HClNO+ 101.9741 1
  104.0495 1 C7H6N+ 104.0495 0.52
  105.0447 1 C6H5N2+ 105.0447 0.05
  116.9976 1 C4H4ClNO+ 116.9976 0.15
  119.0604 1 C7H7N2+ 119.0604 0.55
  125.0152 1 C7H6Cl+ 125.0153 -0.83
  128.9851 1 C4H2ClN2O+ 128.985 0.34
  130.0652 1 C9H8N+ 130.0651 0.26
  131.0604 1 C8H7N2+ 131.0604 -0.11
  132.0445 1 C8H6NO+ 132.0444 0.91
  132.0682 1 C8H8N2+ 132.0682 -0.3
  146.0116 1 C4H5ClN3O+ 146.0116 0.44
  149.0152 1 C9H6Cl+ 149.0153 -0.16
  150.0106 1 C8H5ClN+ 150.0105 0.78
  158.0599 1 C10H8NO+ 158.06 -0.63
  158.0716 1 C9H8N3+ 158.0713 2.06
  159.0554 1 C9H7N2O+ 159.0553 0.7
  159.0796 1 C9H9N3+ 159.0791 3.03
  160.0631 1 C9H8N2O+ 160.0631 0.16
  178.0057 1 C9H5ClNO+ 178.0054 1.42
  186.0662 1 C10H8N3O+ 186.0662 0.01
  193.029 1 C10H8ClNO+ 193.0289 0.66
  195.0322 1 C9H8ClN2O+ 195.032 1.19
  205.0163 1 C10H6ClN2O+ 205.0163 -0.13
  222.0428 1 C10H9ClN3O+ 222.0429 -0.16
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  53.0385 5576.3 23
  55.029 9081.7 38
  63.9949 5106.4 21
  65.0386 50760.3 214
  66.0214 2554.1 10
  67.0289 2420.8 10
  75.9949 3896.9 16
  77.0386 108388.9 457
  83.0241 4457.7 18
  87.9949 21542 90
  92.0495 236871.9 999
  93.0573 13786.9 58
  94.0652 64304.1 271
  95.0493 12352.1 52
  100.9902 23968.4 101
  101.9742 3832.1 16
  104.0495 195449.6 824
  105.0447 31150.8 131
  116.9976 5240.8 22
  119.0604 5236.2 22
  125.0152 2840.9 11
  128.9851 72170.1 304
  130.0652 16181.9 68
  131.0604 6429.7 27
  132.0445 8571.2 36
  132.0682 2068.4 8
  146.0116 66862.7 281
  149.0152 5106.2 21
  150.0106 14066.7 59
  158.0599 3025.4 12
  158.0716 2526.7 10
  159.0554 6356.7 26
  159.0796 2618.5 11
  160.0631 2311 9
  178.0057 2562.2 10
  186.0662 8835.5 37
  193.029 26799.1 113
  195.0322 3584.5 15
  205.0163 2362 9
  222.0428 123679.1 521
