ACCESSION: MSBNK-Eawag-EQ320805
RECORD_TITLE: Pyridate; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0pvi-9830000000-95ae92a46c6b0b52ebfc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.83
  51.0229 C4H3+ 1 51.0229 -0.91
  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 0.89
  55.0543 C4H7+ 1 55.0542 0.61
  57.0699 C4H9+ 1 57.0699 0.58
  61.0107 C2H5S+ 1 61.0106 0.86
  61.9792 CHClN+ 1 61.9792 0.43
  68.0131 C3H2NO+ 1 68.0131 0.29
  69.0699 C5H9+ 1 69.0699 0.05
  71.0855 C5H11+ 1 71.0855 0.05
  75.9948 C2H3ClN+ 1 75.9949 -0.7
  77.0385 C6H5+ 1 77.0386 -0.47
  81.0336 C5H5O+ 1 81.0335 0.73
  81.0699 C6H9+ 1 81.0699 0.16
  91.0543 C7H7+ 1 91.0542 0.59
  94.0413 C6H6O+ 2 94.0413 0.36
  95.0492 C6H7O+ 2 95.0491 0.62
  103.9898 C3H3ClNO+ 1 103.9898 0.41
  104.0495 C7H6N+ 1 104.0495 0.23
  105.0448 C6H5N2+ 1 105.0447 0.53
  106.0418 C4H9ClN+ 2 106.0418 0.25
  109.0649 C7H9O+ 2 109.0648 1
  115.0543 C9H7+ 1 115.0542 0.38
  116.0495 C8H6N+ 1 116.0495 0.21
  116.0621 C9H8+ 1 116.0621 0.5
  117.0573 C8H7N+ 1 117.0573 0.34
  118.065 C8H8N+ 1 118.0651 -0.64
  125.0154 C7H6Cl+ 1 125.0153 1.33
  126.0465 C10H6+ 1 126.0464 0.54
  138.0105 C7H5ClN+ 2 138.0105 0.34
  140.0262 C7H7ClN+ 2 140.0262 0.19
  143.0605 C9H7N2+ 1 143.0604 0.53
  144.0444 C9H6NO+ 2 144.0444 0.28
  144.0684 C9H8N2+ 1 144.0682 1.04
  152.0262 C8H7ClN+ 2 152.0262 0.04
  161.0153 C10H6Cl+ 2 161.0153 0.22
  171.0553 C10H7N2O+ 1 171.0553 0.12
  179.0371 C9H8ClN2+ 2 179.0371 0.38
  205.0164 C10H6ClN2O+ 2 205.0163 0.36
  207.0322 C10H8ClN2O+ 2 207.032 0.98
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  50.0151 288529.7 7
  51.0229 485607.4 11
  53.0022 906359 21
  53.0386 4637090 112
  53.9975 327158.7 7
  55.0179 227203.2 5
  55.0543 1471053.4 35
  57.0699 11586861 281
  61.0107 185509 4
  61.9792 3357571.5 81
  68.0131 33873828 821
  69.0699 2641080 64
  71.0855 2386402.2 57
  75.9948 163772.7 3
  77.0385 6973209.5 169
  81.0336 611333.4 14
  81.0699 45410 1
  91.0543 185081.5 4
  94.0413 372914.5 9
  95.0492 17819604 432
  103.9898 5629967.5 136
  104.0495 41173024 999
  105.0448 9728869 236
  106.0418 61124.5 1
  109.0649 70186.4 1
  115.0543 1195171.2 28
  116.0495 1198072.2 29
  116.0621 244699.7 5
  117.0573 295603 7
  118.065 286998.1 6
  125.0154 199182.5 4
  126.0465 5829369 141
  138.0105 1938548.1 47
  140.0262 992782.2 24
  143.0605 1604007.1 38
  144.0444 407348.2 9
  144.0684 584001.4 14
  152.0262 216303.7 5
  161.0153 2016792.8 48
  171.0553 602074 14
  179.0371 4687043.5 113
  205.0164 357218.9 8
  207.0322 34570008 838
//