ACCESSION: MSBNK-Eawag-EA008813
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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: splash10-0f96-9600000000-a80980656ad96b0e39f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.63
55.029 C2H3N2+ 1 55.0291 -0.99
63.9948 CH3ClN+ 1 63.9949 -0.99
65.0386 C5H5+ 1 65.0386 -0.1
66.0212 C3H2N2+ 1 66.0212 -0.6
73.9792 C2HClN+ 1 73.9792 -0.45
75.9949 C2H3ClN+ 1 75.9949 0.22
77.0386 C6H5+ 1 77.0386 0.43
81.0335 C5H5O+ 1 81.0335 0.48
87.9949 C3H3ClN+ 1 87.9949 0.08
92.0495 C6H6N+ 1 92.0495 0.26
93.0573 C6H7N+ 1 93.0573 -0.11
94.0651 C6H8N+ 1 94.0651 -0.06
95.0491 C6H7O+ 1 95.0491 0.09
100.9901 C3H2ClN2+ 1 100.9901 -0.02
101.9741 C3HClNO+ 1 101.9741 0.02
104.0495 C7H6N+ 1 104.0495 -0.05
105.0447 C6H5N2+ 1 105.0447 -0.04
114.0337 C8H4N+ 1 114.0338 -0.66
116.9976 C4H4ClNO+ 1 116.9976 -0.28
119.0604 C7H7N2+ 1 119.0604 0.04
122.9995 C7H4Cl+ 1 122.9996 -0.44
125.0152 C7H6Cl+ 1 125.0153 -0.83
128.985 C4H2ClN2O+ 1 128.985 -0.29
130.0651 C9H8N+ 1 130.0651 -0.12
131.0604 C8H7N2+ 1 131.0604 -0.11
132.0444 C8H6NO+ 2 132.0444 -0.23
132.0684 C8H8N2+ 1 132.0682 1.29
142.0525 C9H6N2+ 1 142.0525 -0.21
146.0115 C4H5ClN3O+ 1 146.0116 -0.11
149.0154 C9H6Cl+ 1 149.0153 0.64
150.0105 C8H5ClN+ 1 150.0105 -0.16
158.0607 C10H8NO+ 1 158.06 4.11
159.0553 C9H7N2O+ 1 159.0553 0
160.063 C9H8N2O+ 1 160.0631 -0.78
186.0658 C10H8N3O+ 1 186.0662 -2.3
193.029 C10H8ClNO+ 1 193.0289 0.35
222.0421 C10H9ClN3O+ 1 222.0429 -3.54
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
53.0385 6086.7 38
55.029 4873.6 30
63.9948 6651.4 41
65.0386 88403.1 557
66.0212 3540.5 22
73.9792 3210 20
75.9949 5793.3 36
77.0386 122456.1 772
81.0335 1444.4 9
87.9949 28662.4 180
92.0495 158410.1 999
93.0573 21087.9 132
94.0651 31140.5 196
95.0491 14481.6 91
100.9901 40454.9 255
101.9741 4019.9 25
104.0495 79443.4 501
105.0447 41248.4 260
114.0337 2329.6 14
116.9976 6430.4 40
119.0604 4382.8 27
122.9995 1946.3 12
125.0152 2391 15
128.985 40097.6 252
130.0651 17946.1 113
131.0604 6828.3 43
132.0444 5208.1 32
132.0684 2389.5 15
142.0525 2441.2 15
146.0115 47628.1 300
149.0154 3292.2 20
150.0105 13287.5 83
158.0607 1375.6 8
159.0553 4149.9 26
160.063 1564.2 9
186.0658 1963.8 12
193.029 7949.3 50
222.0421 6645.7 41
//
