ACCESSION: MSBNK-UFZ-WANA3503213166PH
RECORD_TITLE: Methyldesphenylchloridazon; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Methyldesphenylchloridazon
CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone
CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H6ClN3O
CH$EXACT_MASS: 159.019939492
CH$SMILES: CN1N=CC(N)=C(Cl)C1=O
CH$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: CHEBI
83480
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.964 min
MS$FOCUSED_ION: BASE_PEAK 160.0279
MS$FOCUSED_ION: PRECURSOR_M/Z 160.0272
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7875539.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-03di-0900000000-3dbf171fde5cdb10a86c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0289 C2H3N2+ 1 55.0291 -2.75
57.0445 C2H5N2+ 1 57.0447 -3.44
58.0285 C2H4NO+ 1 58.0287 -3.38
63.9948 CH3ClN+ 1 63.9949 -1.33
67.029 C3H3N2+ 1 67.0291 -0.57
68.0494 C4H6N+ 1 68.0495 -1.22
69.0447 C3H5N2+ 1 69.0447 -0.55
75.9949 C2H3ClN+ 1 75.9949 0.29
78.0105 C2H5ClN+ 1 78.0105 -0.65
81.0448 C4H5N2+ 1 81.0447 1.54
86.9997 C4H4Cl+ 1 86.9996 1.01
87.9949 C3H3ClN+ 1 87.9949 1.03
90.0106 C3H5ClN+ 1 90.0105 0.64
96.0446 C5H6NO+ 1 96.0444 2.08
97.0398 C4H5N2O+ 1 97.0396 1.76
97.0524 C5H7NO+ 1 97.0522 2.21
97.0635 C4H7N3+ 1 97.0634 0.45
100.9903 C3H2ClN2+ 1 100.9901 1.64
101.9742 C3HClNO+ 1 101.9741 0.93
103.0059 C3H4ClN2+ 1 103.0058 1.75
103.0185 C4H6ClN+ 1 103.0183 1.43
103.9899 C3H3ClNO+ 1 103.9898 1.05
115.0058 C4H4ClN2+ 1 115.0058 0.3
115.9899 C4H3ClNO+ 1 115.9898 0.88
116.9977 C4H4ClNO+ 1 116.9976 1.33
124.0507 C5H6N3O+ 1 124.0505 1.11
125.0586 C5H7N3O+ 1 125.0584 1.83
128.9852 C4H2ClN2O+ 1 128.985 1.15
130.0056 C5H5ClNO+ 1 130.0054 1.11
131.0008 C4H4ClN2O+ 1 131.0007 1.25
131.0134 C5H6ClNO+ 1 131.0132 1.34
132.0087 C4H5ClN2O+ 1 132.0085 1.59
133.0165 C4H6ClN2O+ 1 133.0163 1.35
145.004 C4H4ClN3O+ 1 145.0037 1.63
158.0118 C5H5ClN3O+ 1 158.0116 1.41
160.0274 C5H7ClN3O+ 1 160.0272 1
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
55.0289 11799.5 3
57.0445 5819.2 1
58.0285 3995.8 1
63.9948 5484.6 1
67.029 9141.8 2
68.0494 30367 8
69.0447 29089.2 8
75.9949 43451.6 12
78.0105 5527.1 1
81.0448 6896.1 1
86.9997 20852.3 6
87.9949 145884.1 42
90.0106 8762.2 2
96.0446 9018.1 2
97.0398 4873.7 1
97.0524 5172.4 1
97.0635 12435.9 3
100.9903 9171.4 2
101.9742 6583.9 1
103.0059 6490.1 1
103.0185 7679.4 2
103.9899 21425.7 6
115.0058 7564 2
115.9899 18971.6 5
116.9977 267059.7 77
124.0507 49258.9 14
125.0586 8361.9 2
128.9852 14854.4 4
130.0056 163756.4 47
131.0008 42715.5 12
131.0134 72584.7 20
132.0087 20489.9 5
133.0165 10796.7 3
145.004 72571.5 20
158.0118 11717.8 3
160.0274 3457848 999
//
