ACCESSION: MSBNK-Eawag-EA069912
RECORD_TITLE: Chloridazone-methyl-desphenyl; 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 699
CH$NAME: Chloridazone-methyl-desphenyl
CH$NAME: 1-Methyl-4-amino-5-chloro-6-oxo-(1H)-pyridazine
CH$NAME: 5-amino-4-chloro-2-methyl-3-pyridazinone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H6ClN3O
CH$EXACT_MASS: 159.0199
CH$SMILES: ClC(=C(C=N1)N)C(=O)N1C
CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3
CH$LINK: CAS
17254-80-7
CH$LINK: PUBCHEM
CID:594330
CH$LINK: INCHIKEY
XNSGCNYTNLWRKM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
516658
CH$LINK: COMPTOX
DTXSID80891453
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 160.0271
MS$FOCUSED_ION: PRECURSOR_M/Z 160.0272
MS$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$SPLASH: splash10-03di-0900000000-e6c0d7bcf77fa6f753b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.029 C2H3N2+ 1 55.0291 -0.45
57.0447 C2H5N2+ 1 57.0447 -0.08
63.9949 CH3ClN+ 1 63.9949 0.26
67.0291 C3H3N2+ 1 67.0291 -0.07
68.0495 C4H6N+ 1 68.0495 0.65
69.0447 C3H5N2+ 1 69.0447 0.22
75.9948 C2H3ClN+ 1 75.9949 -0.04
78.0105 C2H5ClN+ 1 78.0105 0.21
81.0447 C4H5N2+ 1 81.0447 -0.43
83.0604 C4H7N2+ 1 83.0604 0.55
86.9996 C4H4Cl+ 1 86.9996 0.3
87.9949 C3H3ClN+ 1 87.9949 0.53
90.0105 C3H5ClN+ 1 90.0105 -0.04
96.0445 C5H6NO+ 1 96.0444 1.14
97.0397 C4H5N2O+ 1 97.0396 0.63
97.0524 C5H7NO+ 1 97.0522 1.7
97.0635 C4H7N3+ 1 97.0634 0.84
100.9901 C3H2ClN2+ 1 100.9901 -0.12
101.9741 C3HClNO+ 1 101.9741 -0.08
103.0058 C3H4ClN2+ 1 103.0058 0.17
103.0184 C4H6ClN+ 1 103.0183 0.4
103.9898 C3H3ClNO+ 1 103.9898 0.41
115.0058 C4H4ClN2+ 1 115.0058 -0.02
115.9898 C4H3ClNO+ 1 115.9898 0.54
116.9976 C4H4ClNO+ 1 116.9976 0.32
124.0506 C5H6N3O+ 1 124.0505 0.42
125.0585 C5H7N3O+ 1 125.0584 0.77
128.9851 C4H2ClN2O+ 1 128.985 0.57
130.0054 C5H5ClNO+ 1 130.0054 0.25
131.0007 C4H4ClN2O+ 1 131.0007 0.41
131.0133 C5H6ClNO+ 1 131.0132 0.51
132.0086 C4H5ClN2O+ 1 132.0085 0.44
133.0164 C4H6ClN2O+ 1 133.0163 0.32
145.0038 C4H4ClN3O+ 1 145.0037 0.34
158.0118 C5H5ClN3O+ 1 158.0116 1.61
160.0273 C5H7ClN3O+ 1 160.0272 0.28
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
55.029 26355.9 1
57.0447 21644.8 1
63.9949 25604.9 1
67.0291 35284.3 1
68.0495 118268.7 6
69.0447 119271.5 6
75.9948 234227.3 12
78.0105 38878.8 2
81.0447 18088.8 1
83.0604 18699.9 1
86.9996 93330.4 5
87.9949 1264219.2 70
90.0105 62218.6 3
96.0445 52322.8 2
97.0397 37493 2
97.0524 23277.9 1
97.0635 61306.5 3
100.9901 86086.9 4
101.9741 59312.2 3
103.0058 40658.6 2
103.0184 34275 1
103.9898 148894.5 8
115.0058 46239 2
115.9898 162676.9 9
116.9976 2113946.8 117
124.0506 295430.1 16
125.0585 48425.9 2
128.9851 100156.6 5
130.0054 1282798.2 71
131.0007 237827.7 13
131.0133 366698 20
132.0086 119757.4 6
133.0164 64260.6 3
145.0038 632103.3 35
158.0118 76213.7 4
160.0273 18005479.5 999
//
