ACCESSION: MSBNK-Eawag-EA008811
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-00di-3590000000-c1811c59393043fa091d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -2.2
55.0291 C2H3N2+ 1 55.0291 -0.26
63.9948 CH3ClN+ 1 63.9949 -0.05
65.0386 C5H5+ 1 65.0386 -0.1
75.9949 C2H3ClN+ 1 75.9949 0.35
77.0386 C6H5+ 1 77.0386 0.3
83.0237 C3H3N2O+ 1 83.024 -3.12
87.9949 C3H3ClN+ 1 87.9949 0.53
92.0495 C6H6N+ 1 92.0495 0.37
93.0572 C6H7N+ 1 93.0573 -0.65
94.0652 C6H8N+ 1 94.0651 0.47
95.0492 C6H7O+ 1 95.0491 0.51
100.9901 C3H2ClN2+ 1 100.9901 0.47
101.974 C3HClNO+ 1 101.9741 -0.96
104.0495 C7H6N+ 1 104.0495 0.43
105.0447 C6H5N2+ 1 105.0447 0.05
117.0573 C8H7N+ 1 117.0573 0.42
119.0007 C3H4ClN2O+ 1 119.0007 0.61
119.0604 C7H7N2+ 1 119.0604 -0.04
128.985 C4H2ClN2O+ 1 128.985 0.1
130.0651 C9H8N+ 1 130.0651 0.11
131.0605 C8H7N2+ 1 131.0604 0.8
132.0444 C8H6NO+ 2 132.0444 0.3
146.0116 C4H5ClN3O+ 1 146.0116 0.44
149.0151 C9H6Cl+ 1 149.0153 -0.9
150.0108 C8H5ClN+ 1 150.0105 1.91
158.0603 C10H8NO+ 1 158.06 1.45
159.0555 C9H7N2O+ 1 159.0553 1.45
159.0787 C9H9N3+ 1 159.0791 -2.25
177.0215 C9H6ClN2+ 1 177.0214 0.66
186.0661 C10H8N3O+ 1 186.0662 -0.21
193.0289 C10H8ClNO+ 1 193.0289 -0.02
195.0321 C9H8ClN2O+ 1 195.032 0.78
205.0165 C10H6ClN2O+ 1 205.0163 1.14
222.043 C10H9ClN3O+ 1 222.0429 0.69
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
53.0385 3094.9 3
55.0291 7221.9 9
63.9948 5085.5 6
65.0386 20349.8 26
75.9949 2947.6 3
77.0386 56637.5 72
83.0237 3237.4 4
87.9949 9709.1 12
92.0495 169345.3 216
93.0572 4024 5
94.0652 58221.8 74
95.0492 6253.6 8
100.9901 12508 16
101.974 3910.5 5
104.0495 251815.1 322
105.0447 16055.3 20
117.0573 1898.2 2
119.0007 2388.4 3
119.0604 7773.1 9
128.985 63219.9 80
130.0651 6132 7
131.0605 4571.8 5
132.0444 4570.3 5
146.0116 44068.5 56
149.0151 5746.4 7
150.0108 4601.3 5
158.0603 2736.3 3
159.0555 11043 14
159.0787 2845.9 3
177.0215 5147.3 6
186.0661 23116.8 29
193.0289 37184.6 47
195.0321 4207.4 5
205.0165 8021.4 10
222.043 780578.6 999
//
