ACCESSION: MSBNK-Eawag-EA008806
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0ffx-9820000000-1c56b893e5441de74c08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.12
55.0291 C2H3N2+ 1 55.0291 0.1
63.9949 CH3ClN+ 1 63.9949 0.73
65.0386 C5H5+ 1 65.0386 0.82
66.0214 C3H2N2+ 1 66.0212 2.58
67.0293 C3H3N2+ 1 67.0291 3.21
75.9948 C2H3ClN+ 1 75.9949 -1.23
77.0387 C6H5+ 1 77.0386 0.95
83.024 C3H3N2O+ 1 83.024 0.13
87.9949 C3H3ClN+ 1 87.9949 0.53
92.0496 C6H6N+ 1 92.0495 1.46
93.0574 C6H7N+ 1 93.0573 1.18
94.0653 C6H8N+ 1 94.0651 1.32
95.0492 C6H7O+ 1 95.0491 0.41
100.9902 C3H2ClN2+ 1 100.9901 1.07
101.9743 C3HClNO+ 1 101.9741 1.39
104.0496 C7H6N+ 1 104.0495 1.39
105.0448 C6H5N2+ 1 105.0447 0.91
116.9976 C4H4ClNO+ 1 116.9976 -0.02
119.0012 C3H4ClN2O+ 1 119.0007 4.4
119.0603 C7H7N2+ 1 119.0604 -0.79
125.0151 C7H6Cl+ 1 125.0153 -1.55
128.9851 C4H2ClN2O+ 1 128.985 0.65
130.0652 C9H8N+ 1 130.0651 0.26
131.0605 C8H7N2+ 1 131.0604 0.8
132.0445 C8H6NO+ 2 132.0444 0.6
132.0684 C8H8N2+ 1 132.0682 1.82
140.0268 C7H7ClN+ 1 140.0262 4.55
142.0528 C9H6N2+ 1 142.0525 1.9
146.0117 C4H5ClN3O+ 1 146.0116 1.19
149.0156 C9H6Cl+ 1 149.0153 2.05
150.0108 C8H5ClN+ 1 150.0105 2.18
158.0606 C10H8NO+ 1 158.06 3.29
158.0713 C9H8N3+ 1 158.0713 0.23
159.0554 C9H7N2O+ 1 159.0553 0.51
160.0631 C9H8N2O+ 1 160.0631 0.1
177.0219 C9H6ClN2+ 1 177.0214 2.98
186.0663 C10H8N3O+ 1 186.0662 0.82
193.0291 C10H8ClNO+ 1 193.0289 1.18
195.032 C9H8ClN2O+ 1 195.032 0.32
205.0164 C10H6ClN2O+ 1 205.0163 0.26
222.0432 C10H9ClN3O+ 1 222.0429 1.46
PK$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
//
