ACCESSION: MSBNK-Eawag-EQ320808
RECORD_TITLE: Pyridate; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0gb9-9100000000-fa6f00907f2d27d06f78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.57
  51.023 C4H3+ 1 51.0229 1.44
  52.0183 C3H2N+ 1 52.0182 1.43
  52.0308 C4H4+ 1 52.0308 0.93
  53.0023 C3HO+ 1 53.0022 1.3
  53.0386 C4H5+ 1 53.0386 1.2
  53.9975 C2NO+ 1 53.9974 1.3
  54.0099 C3H2O+ 1 54.01 -2.52
  55.0179 C3H3O+ 1 55.0178 1.07
  55.0543 C4H7+ 1 55.0542 1.15
  57.07 C4H9+ 1 57.0699 1.46
  60.9841 C2H2Cl+ 1 60.984 1.57
  61.9793 CHClN+ 1 61.9792 0.76
  62.9633 CClO+ 1 62.9632 0.66
  63.023 C5H3+ 1 63.0229 0.85
  65.0022 C4HO+ 1 65.0022 0.45
  65.0386 C5H5+ 1 65.0386 0.67
  66.01 C4H2O+ 1 66.01 0.36
  66.0465 C5H6+ 1 66.0464 1.49
  67.0053 C3HNO+ 1 67.0053 0.52
  67.0543 C5H7+ 1 67.0542 0.8
  68.0131 C3H2NO+ 1 68.0131 0.73
  68.9971 C3HO2+ 1 68.9971 0.35
  72.9839 C3H2Cl+ 1 72.984 -0.06
  73.9793 C2HClN+ 1 73.9792 1.85
  74.0151 C6H2+ 1 74.0151 0.39
  75.023 C6H3+ 1 75.0229 0.58
  75.9949 C2H3ClN+ 1 75.9949 0.22
  76.0308 C6H4+ 1 76.0308 0.11
  77.0386 C6H5+ 1 77.0386 0.04
  78.0088 C3N3+ 1 78.0087 1.75
  78.0463 C6H6+ 1 78.0464 -1.43
  81.0336 C5H5O+ 2 81.0335 1.1
  81.0699 C6H9+ 1 81.0699 0.04
  85.9793 C3HClN+ 1 85.9792 1.71
  86.0151 C7H2+ 1 86.0151 0.45
  86.9633 C3ClO+ 1 86.9632 1.05
  87.023 C7H3+ 1 87.0229 1.07
  89.0386 C7H5+ 1 89.0386 0.26
  90.0465 C7H6+ 1 90.0464 0.76
  91.0543 C7H7+ 1 91.0542 1.35
  94.0414 C6H6O+ 2 94.0413 1
  95.0492 C6H7O+ 2 95.0491 1.04
  98.0152 C8H2+ 1 98.0151 1.11
  99.0231 C8H3+ 1 99.0229 1.55
  100.0308 C8H4+ 1 100.0308 0.48
  102.0338 C7H4N+ 1 102.0338 -0.54
  103.9897 C3H3ClNO+ 2 103.9898 -0.36
  104.0495 C7H6N+ 1 104.0495 0.71
  105.0448 C6H5N2+ 1 105.0447 1.1
  111.0231 C9H3+ 1 111.0229 1.29
  115.0543 C9H7+ 1 115.0542 0.99
  116.0496 C8H6N+ 1 116.0495 1.16
  117.0574 C8H7N+ 1 117.0573 1.19
  125.0155 C7H6Cl+ 1 125.0153 1.57
  125.0385 C10H5+ 2 125.0386 -0.45
  126.0465 C10H6+ 1 126.0464 1.02
  130.0402 C7H4N3+ 2 130.04 2.05
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  50.0152 3778661.8 173
  51.023 10432427 477
  52.0183 53495.8 2
  52.0308 76592.6 3
  53.0023 1060250 48
  53.0386 2986497.5 136
  53.9975 395103.2 18
  54.0099 30299 1
  55.0179 179025.4 8
  55.0543 327634.4 15
  57.07 166245.8 7
  60.9841 47893.9 2
  61.9793 4539648 207
  62.9633 358662.7 16
  63.023 431923.4 19
  65.0022 277068.4 12
  65.0386 561070.8 25
  66.01 56014.7 2
  66.0465 62162.4 2
  67.0053 39236.8 1
  67.0543 38221.9 1
  68.0131 21806234 999
  68.9971 39545.5 1
  72.9839 107743.1 4
  73.9793 135718.7 6
  74.0151 1309410.5 59
  75.023 360341.5 16
  75.9949 141925.7 6
  76.0308 1183863.1 54
  77.0386 6127515.5 280
  78.0088 48666 2
  78.0463 45082.6 2
  81.0336 307402.4 14
  81.0699 34242.9 1
  85.9793 55300.5 2
  86.0151 158567.8 7
  86.9633 249132.6 11
  87.023 283649.3 12
  89.0386 1082789.6 49
  90.0465 238441.7 10
  91.0543 66412.6 3
  94.0414 284594.7 13
  95.0492 9466268 433
  98.0152 968242 44
  99.0231 137461.8 6
  100.0308 529587.6 24
  102.0338 56177.9 2
  103.9897 147221.4 6
  104.0495 1155822 52
  105.0448 5478225 250
  111.0231 52564.9 2
  115.0543 873616.9 40
  116.0496 73121.5 3
  117.0574 170404.5 7
  125.0155 50465.8 2
  125.0385 60975.3 2
  126.0465 4425861.5 202
  130.0402 67976.1 3
//