ACCESSION: MSBNK-Eawag-EA069906
RECORD_TITLE: Chloridazone-methyl-desphenyl; LC-ESI-ITFT; MS2; CE: 75%; 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 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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.2 min
AC$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$SPLASH: splash10-03di-0900000000-70ae4f896b8bf1b0f137
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0291 C2H3N2+ 1 55.0291 -0.08
57.0447 C2H5N2+ 1 57.0447 -0.78
63.9948 CH3ClN+ 1 63.9949 -0.36
67.0291 C3H3N2+ 1 67.0291 0.53
68.0495 C4H6N+ 1 68.0495 0.8
69.0448 C3H5N2+ 1 69.0447 0.8
75.9949 C2H3ClN+ 1 75.9949 0.48
78.0104 C2H5ClN+ 1 78.0105 -1.07
81.0447 C4H5N2+ 1 81.0447 0.31
86.9996 C4H4Cl+ 1 86.9996 0.18
87.9949 C3H3ClN+ 1 87.9949 0.53
90.0105 C3H5ClN+ 1 90.0105 -0.15
96.0443 C5H6NO+ 1 96.0444 -0.94
96.0557 C4H6N3+ 1 96.0556 0.48
97.0397 C4H5N2O+ 1 97.0396 0.32
97.0521 C5H7NO+ 1 97.0522 -1.5
97.0637 C4H7N3+ 1 97.0634 2.59
100.9902 C3H2ClN2+ 1 100.9901 1.07
101.9741 C3HClNO+ 1 101.9741 0.22
103.0056 C3H4ClN2+ 1 103.0058 -1.28
103.0184 C4H6ClN+ 1 103.0183 0.7
103.9898 C3H3ClNO+ 1 103.9898 0.69
115.006 C4H4ClN2+ 1 115.0058 2.07
115.9899 C4H3ClNO+ 1 115.9898 1.48
116.9976 C4H4ClNO+ 1 116.9976 0.4
124.0507 C5H6N3O+ 1 124.0505 1.06
125.0585 C5H7N3O+ 1 125.0584 1.33
128.9851 C4H2ClN2O+ 1 128.985 0.72
130.0055 C5H5ClNO+ 1 130.0054 0.63
131.0008 C4H4ClN2O+ 1 131.0007 1.02
131.0133 C5H6ClNO+ 1 131.0132 0.51
132.0087 C4H5ClN2O+ 1 132.0085 1.35
133.0164 C4H6ClN2O+ 1 133.0163 0.7
145.0038 C4H4ClN3O+ 1 145.0037 0.48
158.0118 C5H5ClN3O+ 1 158.0116 1.54
160.0272 C5H7ClN3O+ 1 160.0272 -0.1
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
55.0291 33740.3 1
57.0447 28970.8 1
63.9948 30676.5 1
67.0291 49176.5 2
68.0495 164105 8
69.0448 181144.3 8
75.9949 326658.9 16
78.0104 57036 2
81.0447 36374.3 1
86.9996 121009.9 5
87.9949 1465624.4 72
90.0105 71857.3 3
96.0443 60537.8 2
96.0557 20338.3 1
97.0397 61463.3 3
97.0521 35397.6 1
97.0637 69561.7 3
100.9902 76913.6 3
101.9741 82555.9 4
103.0056 40556 1
103.0184 50359.1 2
103.9898 207392.4 10
115.006 48619.7 2
115.9899 181011.3 8
116.9976 2467590.9 121
124.0507 350200.7 17
125.0585 67631.5 3
128.9851 127192.8 6
130.0055 1591365.4 78
131.0008 320664.1 15
131.0133 437456.9 21
132.0087 153047.7 7
133.0164 100082.3 4
145.0038 783255.9 38
158.0118 94127.4 4
160.0272 20317800.5 999
//
