ACCESSION: MSBNK-UFZ-WANA350325AF82PH
RECORD_TITLE: Methyldesphenylchloridazon; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-03di-3900000000-74ce402682601fa57ad6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -2.65
  53.0258 C3H3N+ 1 53.026 -3.45
  53.0384 C4H5+ 1 53.0386 -3.72
  54.0337 C3H4N+ 1 54.0338 -2.77
  55.0178 C3H3O+ 1 55.0178 -1.52
  55.0289 C2H3N2+ 1 55.0291 -3.1
  57.0446 C2H5N2+ 1 57.0447 -2.37
  58.0286 C2H4NO+ 1 58.0287 -1.87
  63.9948 CH3ClN+ 1 63.9949 -1.27
  67.029 C3H3N2+ 1 67.0291 -0.45
  68.013 C3H2NO+ 1 68.0131 -0.87
  68.0494 C4H6N+ 1 68.0495 -0.77
  69.0447 C3H5N2+ 1 69.0447 -0.44
  69.0572 C4H7N+ 1 69.0573 -1.04
  70.0525 C3H6N2+ 1 70.0525 -0.06
  72.9839 C3H2Cl+ 1 72.984 -0.26
  75.9949 C2H3ClN+ 1 75.9949 0.59
  78.0106 C2H5ClN+ 1 78.0105 0.92
  81.0448 C4H5N2+ 1 81.0447 0.6
  83.0367 C4H5NO+ 1 83.0366 2.06
  83.0606 C4H7N2+ 1 83.0604 2.17
  84.0558 C3H6N3+ 1 84.0556 2.46
  85.9919 C4H3Cl+ 1 85.9918 1.47
  86.9997 C4H4Cl+ 1 86.9996 1.36
  87.995 C3H3ClN+ 1 87.9949 1.2
  89.0029 C3H4ClN+ 1 89.0027 1.95
  90.0106 C3H5ClN+ 1 90.0105 1.4
  96.0446 C5H6NO+ 1 96.0444 1.76
  96.0558 C4H6N3+ 1 96.0556 1.65
  97.0397 C4H5N2O+ 1 97.0396 1.14
  97.0524 C5H7NO+ 1 97.0522 1.73
  97.0636 C4H7N3+ 1 97.0634 1.55
  99.9713 C4HClO+ 1 99.971 2.3
  100.9902 C3H2ClN2+ 1 100.9901 1.41
  101.9743 C3HClNO+ 1 101.9741 1.53
  102.0107 C4H5ClN+ 1 102.0105 2.19
  103.0059 C3H4ClN2+ 1 103.0058 1.08
  103.0185 C4H6ClN+ 1 103.0183 1.65
  103.9899 C3H3ClNO+ 1 103.9898 1.13
  105.0214 C3H6ClN2+ 1 105.0214 0.11
  115.0059 C4H4ClN2+ 1 115.0058 1.1
  115.9899 C4H3ClNO+ 1 115.9898 1.54
  116.9978 C4H4ClNO+ 1 116.9976 1.46
  124.0507 C5H6N3O+ 1 124.0505 1.42
  125.0585 C5H7N3O+ 1 125.0584 1.16
  128.9851 C4H2ClN2O+ 1 128.985 0.91
  130.0056 C5H5ClNO+ 1 130.0054 1.35
  131.0009 C4H4ClN2O+ 1 131.0007 1.48
  131.0134 C5H6ClNO+ 1 131.0132 1.34
  132.0086 C4H5ClN2O+ 1 132.0085 0.9
  133.0164 C4H6ClN2O+ 1 133.0163 0.89
  143.001 C5H4ClN2O+ 1 143.0007 2.49
  145.004 C4H4ClN3O+ 1 145.0037 1.73
  158.012 C5H5ClN3O+ 1 158.0116 2.57
  160.0274 C5H7ClN3O+ 1 160.0272 1.39
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  51.0228 4845.7 2
  53.0258 6482.1 2
  53.0384 4396.6 1
  54.0337 20787.3 8
  55.0178 5373.1 2
  55.0289 44837.9 19
  57.0446 17420.7 7
  58.0286 16037.9 6
  63.9948 13481.1 5
  67.029 30351.8 13
  68.013 9251.2 3
  68.0494 75934.4 32
  69.0447 112462.6 48
  69.0572 5661.3 2
  70.0525 5526.1 2
  72.9839 3449.2 1
  75.9949 145286.8 62
  78.0106 17515.2 7
  81.0448 14401 6
  83.0367 3412.2 1
  83.0606 6876.1 2
  84.0558 5208.2 2
  85.9919 17951.8 7
  86.9997 37240.9 16
  87.995 765362.9 329
  89.0029 3574.9 1
  90.0106 17069.5 7
  96.0446 22035.3 9
  96.0558 5984.7 2
  97.0397 15601.1 6
  97.0524 6363.7 2
  97.0636 25520.6 10
  99.9713 10689 4
  100.9902 49823.3 21
  101.9743 23634.2 10
  102.0107 6570.8 2
  103.0059 10837 4
  103.0185 20671.1 8
  103.9899 59662.3 25
  105.0214 6159.9 2
  115.0059 20528 8
  115.9899 65697.9 28
  116.9978 636152.4 273
  124.0507 86003.4 37
  125.0585 17338.8 7
  128.9851 34475.1 14
  130.0056 402957.6 173
  131.0009 52085.7 22
  131.0134 105553.9 45
  132.0086 31066.8 13
  133.0164 13561.7 5
  143.001 3841.6 1
  145.004 231322.1 99
  158.012 20518.9 8
  160.0274 2320842.8 999
//