ACCESSION: MSBNK-UFZ-WANA3503237762PH
RECORD_TITLE: Methyldesphenylchloridazon; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-03di-1900000000-253af5f4b1ded06c6772
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0227 C4H3+ 1 51.0229 -4.07
  53.026 C3H3N+ 1 53.026 -0.43
  53.0384 C4H5+ 1 53.0386 -2.78
  54.0337 C3H4N+ 1 54.0338 -2.77
  55.0177 C3H3O+ 1 55.0178 -2.98
  55.0289 C2H3N2+ 1 55.0291 -3.17
  57.0445 C2H5N2+ 1 57.0447 -3.1
  58.0286 C2H4NO+ 1 58.0287 -2.52
  63.9947 CH3ClN+ 1 63.9949 -2.28
  67.0291 C3H3N2+ 1 67.0291 -0.34
  68.013 C3H2NO+ 1 68.0131 -1.2
  68.0494 C4H6N+ 1 68.0495 -1.1
  69.0447 C3H5N2+ 1 69.0447 -0.66
  69.0573 C4H7N+ 1 69.0573 -0.48
  70.0526 C3H6N2+ 1 70.0525 0.59
  75.9949 C2H3ClN+ 1 75.9949 0.19
  78.0106 C2H5ClN+ 1 78.0105 1.31
  81.0449 C4H5N2+ 1 81.0447 2.11
  83.0604 C4H7N2+ 1 83.0604 0.52
  84.0557 C3H6N3+ 1 84.0556 0.91
  85.992 C4H3Cl+ 1 85.9918 2.36
  86.9997 C4H4Cl+ 1 86.9996 1.1
  87.9949 C3H3ClN+ 1 87.9949 1.03
  89.0031 C3H4ClN+ 1 89.0027 4.43
  90.0106 C3H5ClN+ 1 90.0105 0.64
  96.0446 C5H6NO+ 1 96.0444 2.24
  96.0556 C4H6N3+ 1 96.0556 -0.34
  97.0398 C4H5N2O+ 1 97.0396 2.16
  97.0523 C5H7NO+ 1 97.0522 1.18
  97.0635 C4H7N3+ 1 97.0634 0.68
  99.9714 C4HClO+ 1 99.971 3.14
  100.9902 C3H2ClN2+ 1 100.9901 1.34
  101.9742 C3HClNO+ 1 101.9741 1.08
  102.0108 C4H5ClN+ 1 102.0105 2.79
  103.0058 C3H4ClN2+ 1 103.0058 0.94
  103.0186 C4H6ClN+ 1 103.0183 2.61
  103.9899 C3H3ClNO+ 1 103.9898 1.27
  115.0058 C4H4ClN2+ 1 115.0058 0.7
  115.9899 C4H3ClNO+ 1 115.9898 1.15
  116.9978 C4H4ClNO+ 1 116.9976 1.39
  124.0507 C5H6N3O+ 1 124.0505 1.11
  125.0585 C5H7N3O+ 1 125.0584 1.1
  128.9853 C4H2ClN2O+ 1 128.985 1.86
  130.0056 C5H5ClNO+ 1 130.0054 1.35
  131.0008 C4H4ClN2O+ 1 131.0007 1.01
  131.0134 C5H6ClNO+ 1 131.0132 1.34
  132.0087 C4H5ClN2O+ 1 132.0085 1.47
  133.0165 C4H6ClN2O+ 1 133.0163 1.35
  143.0009 C5H4ClN2O+ 1 143.0007 1.53
  145.004 C4H4ClN3O+ 1 145.0037 1.52
  158.012 C5H5ClN3O+ 1 158.0116 3.05
  160.0274 C5H7ClN3O+ 1 160.0272 1.2
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  51.0227 5970.7 1
  53.026 5402.1 1
  53.0384 5536 1
  54.0337 14113.5 3
  55.0177 5527.2 1
  55.0289 34266.8 8
  57.0445 17345.7 4
  58.0286 13724.4 3
  63.9947 12136.8 3
  67.0291 20820.2 5
  68.013 7902 1
  68.0494 78919.1 19
  69.0447 89092.9 22
  69.0573 5309.3 1
  70.0526 5782.5 1
  75.9949 121694.3 30
  78.0106 17435.7 4
  81.0449 9272 2
  83.0604 7661.8 1
  84.0557 8248.6 2
  85.992 11797.8 2
  86.9997 36535.1 9
  87.9949 513243.3 127
  89.0031 4209.5 1
  90.0106 25958.8 6
  96.0446 19771.8 4
  96.0556 5996.7 1
  97.0398 15422.3 3
  97.0523 12354 3
  97.0635 21737.8 5
  99.9714 5681.4 1
  100.9902 32531.8 8
  101.9742 21338.2 5
  102.0108 6458.9 1
  103.0058 10569.9 2
  103.0186 18999.2 4
  103.9899 52049.8 12
  115.0058 14503.4 3
  115.9899 51963.9 12
  116.9978 595702.9 148
  124.0507 104032.2 25
  125.0585 20848.4 5
  128.9853 32519.5 8
  130.0056 391230.8 97
  131.0008 70446.6 17
  131.0134 128733.7 32
  132.0087 39678.2 9
  133.0165 21026.7 5
  143.0009 4768.9 1
  145.004 205288 51
  158.012 24766.9 6
  160.0274 4015833 999
//