ACCESSION: MSBNK-Eawag-EA008807
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-0f96-9600000000-81e530ee8c317d850f4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.88
55.029 C2H3N2+ 1 55.0291 -1.54
63.9949 CH3ClN+ 1 63.9949 1.04
65.0386 C5H5+ 1 65.0386 0.21
66.0212 C3H2N2+ 1 66.0212 -1.2
67.0291 C3H3N2+ 1 67.0291 0.38
73.9793 C2HClN+ 1 73.9792 1.04
75.9949 C2H3ClN+ 1 75.9949 0.75
77.0386 C6H5+ 1 77.0386 0.56
81.0334 C5H5O+ 1 81.0335 -1.37
83.0241 C3H3N2O+ 2 83.024 1.09
87.9949 C3H3ClN+ 1 87.9949 0.53
92.0495 C6H6N+ 1 92.0495 0.81
93.0574 C6H7N+ 1 93.0573 0.75
94.0652 C6H8N+ 1 94.0651 0.79
95.0491 C6H7O+ 1 95.0491 -0.22
100.9901 C3H2ClN2+ 1 100.9901 0.47
101.9741 C3HClNO+ 1 101.9741 0.22
104.0495 C7H6N+ 1 104.0495 0.33
105.0447 C6H5N2+ 1 105.0447 0.15
114.0337 C8H4N+ 1 114.0338 -1.28
116.9977 C4H4ClNO+ 1 116.9976 1.26
117.0576 C8H7N+ 1 117.0573 2.73
119.0603 C7H7N2+ 1 119.0604 -0.79
122.9994 C7H4Cl+ 1 122.9996 -1.25
128.9851 C4H2ClN2O+ 1 128.985 0.26
130.0652 C9H8N+ 1 130.0651 0.57
131.0606 C8H7N2+ 1 131.0604 1.57
132.0443 C8H6NO+ 2 132.0444 -0.53
132.0685 C8H8N2+ 1 132.0682 2.35
140.0264 C7H7ClN+ 1 140.0262 2.05
142.0531 C9H6N2+ 1 142.0525 3.59
146.0117 C4H5ClN3O+ 1 146.0116 0.71
149.0152 C9H6Cl+ 1 149.0153 -0.1
150.0105 C8H5ClN+ 1 150.0105 -0.09
158.06 C10H8NO+ 1 158.06 -0.32
159.0552 C9H7N2O+ 1 159.0553 -0.31
159.0795 C9H9N3+ 1 159.0791 2.59
186.0658 C10H8N3O+ 1 186.0662 -2.19
193.0293 C10H8ClNO+ 1 193.0289 2.37
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
53.0385 10138.6 33
55.029 17535.9 57
63.9949 13070.6 42
65.0386 177703.2 578
66.0212 13312.8 43
67.0291 3947.8 12
73.9793 4039.5 13
75.9949 12098.2 39
77.0386 244860.5 797
81.0334 2605.6 8
83.0241 3904.3 12
87.9949 56705.6 184
92.0495 306616.1 999
93.0574 49416.7 161
94.0652 76079.2 247
95.0491 36315.1 118
100.9901 77810.6 253
101.9741 9457.7 30
104.0495 172051 560
105.0447 67265.3 219
114.0337 4590.9 14
116.9977 10469.9 34
117.0576 3422.5 11
119.0603 8893.7 28
122.9994 5673.8 18
128.9851 79212.3 258
130.0652 31941.3 104
131.0606 14694.6 47
132.0443 15805.6 51
132.0685 5492.4 17
140.0264 3106.7 10
142.0531 6212.5 20
146.0117 106971.7 348
149.0152 9449.7 30
150.0105 20999.2 68
158.06 5076.9 16
159.0552 3081.4 10
159.0795 2760.1 8
186.0658 5743 18
193.0293 17344.8 56
//
