ACCESSION: MSBNK-Eawag-EA008812
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0f96-9820000000-df8fd2c84ebf622cec5a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.69
55.029 C2H3N2+ 1 55.0291 -1.35
63.9949 CH3ClN+ 1 63.9949 0.26
65.0386 C5H5+ 1 65.0386 -0.1
66.0214 C3H2N2+ 1 66.0212 1.83
67.0289 C3H3N2+ 1 67.0291 -2.31
75.9949 C2H3ClN+ 1 75.9949 0.35
77.0386 C6H5+ 1 77.0386 0.43
83.0241 C3H3N2O+ 1 83.024 0.85
87.9949 C3H3ClN+ 1 87.9949 0.42
92.0495 C6H6N+ 1 92.0495 0.7
93.0573 C6H7N+ 1 93.0573 0.1
94.0652 C6H8N+ 1 94.0651 0.26
95.0493 C6H7O+ 1 95.0491 1.25
100.9902 C3H2ClN2+ 1 100.9901 0.57
101.9742 C3HClNO+ 1 101.9741 1
104.0495 C7H6N+ 1 104.0495 0.52
105.0447 C6H5N2+ 1 105.0447 0.05
116.9976 C4H4ClNO+ 1 116.9976 0.15
119.0604 C7H7N2+ 1 119.0604 0.55
125.0152 C7H6Cl+ 1 125.0153 -0.83
128.9851 C4H2ClN2O+ 1 128.985 0.34
130.0652 C9H8N+ 1 130.0651 0.26
131.0604 C8H7N2+ 1 131.0604 -0.11
132.0445 C8H6NO+ 2 132.0444 0.91
132.0682 C8H8N2+ 1 132.0682 -0.3
146.0116 C4H5ClN3O+ 1 146.0116 0.44
149.0152 C9H6Cl+ 1 149.0153 -0.16
150.0106 C8H5ClN+ 1 150.0105 0.78
158.0599 C10H8NO+ 1 158.06 -0.63
158.0716 C9H8N3+ 1 158.0713 2.06
159.0554 C9H7N2O+ 1 159.0553 0.7
159.0796 C9H9N3+ 1 159.0791 3.03
160.0631 C9H8N2O+ 1 160.0631 0.16
178.0057 C9H5ClNO+ 1 178.0054 1.42
186.0662 C10H8N3O+ 1 186.0662 0.01
193.029 C10H8ClNO+ 1 193.0289 0.66
195.0322 C9H8ClN2O+ 1 195.032 1.19
205.0163 C10H6ClN2O+ 1 205.0163 -0.13
222.0428 C10H9ClN3O+ 1 222.0429 -0.16
PK$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
//
