ACCESSION: MSBNK-Eawag-EQ320803
RECORD_TITLE: Pyridate; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0a4i-2090000000-7aed6bb7dc2e41072297
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.73
  53.0386 C4H5+ 1 53.0386 0.44
  55.0543 C4H7+ 1 55.0542 0.42
  57.0699 C4H9+ 1 57.0699 0.41
  67.9893 C3O2+ 1 67.9893 0.43
  68.013 C3H2NO+ 1 68.0131 -1.32
  69.0699 C5H9+ 1 69.0699 0.19
  71.0855 C5H11+ 1 71.0855 -0.1
  77.0386 C6H5+ 1 77.0386 0.04
  95.0492 C6H7O+ 2 95.0491 0.72
  103.9898 C3H3ClNO+ 2 103.9898 0.02
  104.0495 C7H6N+ 1 104.0495 -0.05
  105.0447 C6H5N2+ 1 105.0447 0.05
  161.0152 C10H6Cl+ 2 161.0153 -0.46
  179.0371 C9H8ClN2+ 2 179.0371 0.21
  207.0321 C10H8ClN2O+ 2 207.032 0.45
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.0022 514298.5 2
  53.0386 229600.7 1
  55.0543 928302.2 4
  57.0699 23495362 105
  67.9893 259080.8 1
  68.013 2201154.2 9
  69.0699 6847305.5 30
  71.0855 17923698 80
  77.0386 703818.3 3
  95.0492 664043.6 2
  103.9898 1131505.6 5
  104.0495 11918607 53
  105.0447 376759.8 1
  161.0152 552727.8 2
  179.0371 1899269.1 8
  207.0321 222971936 999
//