ACCESSION: MSBNK-Eawag-EA008805
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-00di-4690000000-8b3fa83e5febe7f2f822
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.029 C2H3N2+ 1 55.0291 -0.81
63.995 CH3ClN+ 1 63.9949 2.92
65.0386 C5H5+ 1 65.0386 -0.25
67.0291 C3H3N2+ 1 67.0291 0.38
75.995 C2H3ClN+ 1 75.9949 1.54
77.0386 C6H5+ 1 77.0386 0.56
83.0239 C3H3N2O+ 1 83.024 -1.19
87.9948 C3H3ClN+ 2 87.9949 -1.06
92.0495 C6H6N+ 1 92.0495 0.48
93.0574 C6H7N+ 1 93.0573 1.5
94.0652 C6H8N+ 1 94.0651 0.36
95.0492 C6H7O+ 1 95.0491 0.41
100.9902 C3H2ClN2+ 1 100.9901 0.57
101.9742 C3HClNO+ 1 101.9741 0.41
104.0495 C7H6N+ 1 104.0495 0.62
105.0448 C6H5N2+ 1 105.0447 0.72
116.9977 C4H4ClNO+ 1 116.9976 0.66
119.0602 C7H7N2+ 1 119.0604 -1.38
128.985 C4H2ClN2O+ 1 128.985 -0.13
130.0649 C9H8N+ 1 130.0651 -1.97
131.0605 C8H7N2+ 1 131.0604 0.57
132.0444 C8H6NO+ 2 132.0444 0
140.0261 C7H7ClN+ 2 140.0262 -0.67
142.0526 C9H6N2+ 1 142.0525 0.14
146.0116 C4H5ClN3O+ 1 146.0116 0.44
149.0152 C9H6Cl+ 1 149.0153 -0.36
150.0108 C8H5ClN+ 1 150.0105 2.18
159.0556 C9H7N2O+ 1 159.0553 1.83
159.0791 C9H9N3+ 1 159.0791 0.07
160.0627 C9H8N2O+ 1 160.0631 -2.78
177.0211 C9H6ClN2+ 1 177.0214 -1.88
178.0057 C9H5ClNO+ 1 178.0054 1.75
186.0662 C10H8N3O+ 1 186.0662 0.06
193.0289 C10H8ClNO+ 1 193.0289 0.09
195.0324 C9H8ClN2O+ 1 195.032 2.32
205.0165 C10H6ClN2O+ 1 205.0163 0.99
222.0428 C10H9ClN3O+ 1 222.0429 -0.12
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
55.029 17965.9 12
63.995 6788.7 4
65.0386 43021.7 30
67.0291 4999.4 3
75.995 7144.5 5
77.0386 116870.1 82
83.0239 8303.8 5
87.9948 13507.5 9
92.0495 338091.8 238
93.0574 16020 11
94.0652 118557.1 83
95.0492 13436.8 9
100.9902 23340 16
101.9742 6730.3 4
104.0495 472996.9 333
105.0448 27747.7 19
116.9977 5100.1 3
119.0602 11011.2 7
128.985 139242.5 98
130.0649 12870.3 9
131.0605 9532.3 6
132.0444 10753.6 7
140.0261 3620 2
142.0526 3268 2
146.0116 99200.6 69
149.0152 10230.4 7
150.0108 9382.7 6
159.0556 18111.4 12
159.0791 3249.2 2
160.0627 3858.3 2
177.0211 7597.3 5
178.0057 6676 4
186.0662 41568.1 29
193.0289 66151.5 46
195.0324 13141.4 9
205.0165 23735.3 16
222.0428 1417472.6 999
//
