ACCESSION: MSBNK-Eawag-EQ320806
RECORD_TITLE: Pyridate; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0ldj-9400000000-b9bac3f3df634bcec163
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.57
  51.023 C4H3+ 1 51.0229 0.85
  53.0022 C3HO+ 1 53.0022 0.92
  53.0386 C4H5+ 1 53.0386 0.82
  53.9975 C2NO+ 1 53.9974 0.55
  55.0179 C3H3O+ 1 55.0178 0.52
  55.0543 C4H7+ 1 55.0542 0.61
  57.0699 C4H9+ 1 57.0699 0.41
  60.984 C2H2Cl+ 1 60.984 -0.07
  61.0106 C2H5S+ 1 61.0106 -1.44
  61.9792 CHClN+ 1 61.9792 0.43
  62.9632 CClO+ 1 62.9632 0.02
  65.0022 C4HO+ 1 65.0022 0.6
  65.0386 C5H5+ 1 65.0386 0.67
  67.0543 C5H7+ 1 67.0542 0.8
  68.0131 C3H2NO+ 1 68.0131 0.29
  68.9972 C3HO2+ 1 68.9971 1.37
  69.0699 C5H9+ 1 69.0699 0.19
  71.0855 C5H11+ 1 71.0855 0.19
  75.9949 C2H3ClN+ 1 75.9949 0.09
  77.0386 C6H5+ 1 77.0386 -0.35
  81.0335 C5H5O+ 1 81.0335 0.36
  89.0386 C7H5+ 1 89.0386 0.15
  91.0544 C7H7+ 1 91.0542 1.46
  94.0413 C6H6O+ 2 94.0413 0.25
  95.0492 C6H7O+ 2 95.0491 0.62
  103.9898 C3H3ClNO+ 2 103.9898 0.12
  104.0495 C7H6N+ 1 104.0495 0.33
  105.0448 C6H5N2+ 1 105.0447 0.62
  106.0419 C4H9ClN+ 1 106.0418 0.53
  109.0647 C7H9O+ 1 109.0648 -1.11
  115.0543 C9H7+ 1 115.0542 0.38
  116.0495 C8H6N+ 1 116.0495 0.55
  116.062 C9H8+ 1 116.0621 -0.53
  117.0573 C8H7N+ 1 117.0573 0.34
  118.065 C8H8N+ 1 118.0651 -0.73
  125.0153 C7H6Cl+ 1 125.0153 0.37
  125.0386 C10H5+ 1 125.0386 -0.05
  126.0465 C10H6+ 1 126.0464 0.54
  138.0106 C7H5ClN+ 2 138.0105 0.7
  140.0263 C7H7ClN+ 2 140.0262 1.12
  143.0604 C9H7N2+ 1 143.0604 0.39
  144.0444 C9H6NO+ 2 144.0444 -0.07
  144.057 C10H8O+ 2 144.057 0.23
  144.0682 C9H8N2+ 1 144.0682 0
  152.0262 C8H7ClN+ 2 152.0262 0.5
  161.0154 C10H6Cl+ 2 161.0153 0.72
  171.0554 C10H7N2O+ 1 171.0553 0.88
  179.0371 C9H8ClN2+ 2 179.0371 0.43
  205.0168 C10H6ClN2O+ 2 205.0163 2.45
  207.0321 C10H8ClN2O+ 2 207.032 0.84
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  50.0151 587523.4 13
  51.023 1116443.1 26
  53.0022 951413.9 22
  53.0386 5899471 139
  53.9975 238259.5 5
  55.0179 504716.4 11
  55.0543 1100907.9 26
  57.0699 6379625 151
  60.984 67554.8 1
  61.0106 50217.8 1
  61.9792 4512993.5 107
  62.9632 53638.9 1
  65.0022 49796.7 1
  65.0386 43824.7 1
  67.0543 47611 1
  68.0131 42099884 999
  68.9972 68642.1 1
  69.0699 1212774.1 28
  71.0855 655236.1 15
  75.9949 265289.9 6
  77.0386 8925617 211
  81.0335 662991.8 15
  89.0386 223787.8 5
  91.0544 276836.8 6
  94.0413 385475.3 9
  95.0492 22435348 532
  103.9898 3700933.5 87
  104.0495 18761416 445
  105.0448 12489848 296
  106.0419 67033.3 1
  109.0647 72134.1 1
  115.0543 1526842 36
  116.0495 1078199.8 25
  116.062 265283.3 6
  117.0573 483564 11
  118.065 180942 4
  125.0153 225521.6 5
  125.0386 82948.5 1
  126.0465 8843649 209
  138.0106 1760308.9 41
  140.0263 455580.5 10
  143.0604 1024967.2 24
  144.0444 189328.5 4
  144.057 46821.5 1
  144.0682 581715.9 13
  152.0262 56433.2 1
  161.0154 744839.7 17
  171.0554 216736.8 5
  179.0371 1674705.1 39
  205.0168 254164.1 6
  207.0321 5620992 133
//