ACCESSION: MSBNK-Eawag-EQ320807
RECORD_TITLE: Pyridate; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3208

CH$NAME: Pyridate
CH$NAME: Pyridat
CH$NAME: (6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₃ClN₂O₂S
CH$EXACT_MASS: 378.11688
CH$SMILES: O=C(SCCCCCCCC)Oc2cc(Cl)nnc2c1ccccc1
CH$IUPAC: InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3
CH$LINK: CAS 55512-33-9
CH$LINK: CHEBI 81971
CH$LINK: KEGG C18803
CH$LINK: PUBCHEM CID:41463
CH$LINK: INCHIKEY JTZCTMAVMHRNTR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 37831
CH$LINK: COMPTOX DTXSID2032639

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 18.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 379.1241
MS$FOCUSED_ION: PRECURSOR_M/Z 379.1242
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-016s-9200000000-bc26b725bbcf704bdaff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.17
  51.023 C4H3+ 1 51.0229 0.85
  53.0022 C3HO+ 1 53.0022 0.73
  53.0386 C4H5+ 1 53.0386 0.82
  53.9975 C2NO+ 1 53.9974 0.55
  55.0179 C3H3O+ 1 55.0178 0.16
  55.0543 C4H7+ 1 55.0542 0.79
  57.0699 C4H9+ 1 57.0699 0.41
  60.9841 C2H2Cl+ 1 60.984 1.74
  61.0107 C2H5S+ 1 61.0106 1.51
  61.9792 CHClN+ 1 61.9792 0.43
  62.9632 CClO+ 1 62.9632 0.02
  63.0229 C5H3+ 1 63.0229 -0.42
  65.0022 C4HO+ 1 65.0022 -0.48
  65.0386 C5H5+ 1 65.0386 0.36
  67.0543 C5H7+ 1 67.0542 0.8
  68.0131 C3H2NO+ 1 68.0131 0.29
  69.07 C5H9+ 1 69.0699 1.06
  73.9792 C2HClN+ 1 73.9792 0.09
  74.0151 C6H2+ 1 74.0151 -0.7
  75.0229 C6H3+ 1 75.0229 0.31
  75.9948 C2H3ClN+ 1 75.9949 -0.44
  76.0307 C6H4+ 1 76.0308 -0.15
  77.0386 C6H5+ 1 77.0386 -0.35
  78.0087 C3N3+ 1 78.0087 0.6
  78.0464 C6H6+ 1 78.0464 -0.53
  81.0335 C5H5O+ 1 81.0335 0.23
  85.9792 C3HClN+ 1 85.9792 0.2
  86.9634 C3ClO+ 1 86.9632 1.51
  87.0228 C7H3+ 1 87.0229 -2.03
  89.0386 C7H5+ 1 89.0386 0.04
  90.0465 C7H6+ 1 90.0464 0.98
  91.0543 C7H7+ 1 91.0542 1.14
  94.0414 C6H6O+ 2 94.0413 0.57
  95.0492 C6H7O+ 2 95.0491 0.62
  98.0152 C8H2+ 1 98.0151 1.11
  99.023 C8H3+ 1 99.0229 0.74
  100.0309 C8H4+ 1 100.0308 1.08
  102.034 C7H4N+ 1 102.0338 1.71
  103.9898 C3H3ClNO+ 1 103.9898 0.5
  104.0495 C7H6N+ 1 104.0495 0.33
  105.0448 C6H5N2+ 1 105.0447 0.72
  106.0418 C4H9ClN+ 2 106.0418 -0.41
  115.0543 C9H7+ 1 115.0542 0.46
  116.0495 C8H6N+ 1 116.0495 0.04
  116.0621 C9H8+ 1 116.0621 0.67
  117.0574 C8H7N+ 1 117.0573 0.76
  125.0155 C7H6Cl+ 1 125.0153 2.29
  125.0386 C10H5+ 2 125.0386 -0.21
  126.0465 C10H6+ 1 126.0464 0.62
  130.04 C7H4N3+ 2 130.04 0.51
  138.0105 C7H5ClN+ 2 138.0105 -0.24
  143.0605 C9H7N2+ 1 143.0604 0.74
  144.0681 C9H8N2+ 1 144.0682 -0.48
  179.0371 C9H8ClN2+ 2 179.0371 0.04
  205.017 C10H6ClN2O+ 1 205.0163 3.38
  207.0324 C10H8ClN2O+ 2 207.032 2.09
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  50.0152 1403762.1 42
  51.023 4518861.5 137
  53.0022 976950.4 29
  53.0386 4880854 148
  53.9975 364788.3 11
  55.0179 203570.1 6
  55.0543 604697.6 18
  57.0699 1220944.8 37
  60.9841 55699.7 1
  61.0107 66543.1 2
  61.9792 4551483.5 138
  62.9632 147834.5 4
  63.0229 75017.4 2
  65.0022 123188.8 3
  65.0386 385794 11
  67.0543 77720.7 2
  68.0131 32925242 999
  69.07 134642.3 4
  73.9792 50794.4 1
  74.0151 274821 8
  75.0229 76111.9 2
  75.9948 222718.9 6
  76.0307 507558.1 15
  77.0386 8137247.5 246
  78.0087 42941 1
  78.0464 62355.5 1
  81.0335 620564.7 18
  85.9792 33881.4 1
  86.9634 213316.6 6
  87.0228 50605 1
  89.0386 669342.4 20
  90.0465 135802.1 4
  91.0543 292025.8 8
  94.0414 307568.5 9
  95.0492 16794448 509
  98.0152 242958.4 7
  99.023 50343.9 1
  100.0309 184066.2 5
  102.034 43394.9 1
  103.9898 621211.1 18
  104.0495 2872795.5 87
  105.0448 10010296 303
  106.0418 64408 1
  115.0543 1391291.1 42
  116.0495 441442.5 13
  116.0621 37207.3 1
  117.0574 393173.7 11
  125.0155 45215.2 1
  125.0386 58896.7 1
  126.0465 8842003 268
  130.04 59519.4 1
  138.0105 247520.4 7
  143.0605 287616.2 8
  144.0681 136142 4
  179.0371 55545.6 1
  205.017 41369.4 1
  207.0324 44720.8 1
//