ACCESSION: MSBNK-Eawag-EQ00320805
RECORD_TITLE: Pyridate; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3208
CH$NAME: Pyridate
CH$NAME: (6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H23ClN2O2S
CH$EXACT_MASS: 378.1168767
CH$SMILES: CCCCCCCCSC(=O)OC1=CC(Cl)=NN=C1C1=CC=CC=C1
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$LINK: CHEMSPIDER 37831
AC$INSTRUMENT: Q Exactive Plus
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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405
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 16.445 min
MS$FOCUSED_ION: BASE_PEAK 379.1244
MS$FOCUSED_ION: PRECURSOR_M/Z 379.1242
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 282888817.6
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-1000-9620000000-53f47e0de3b1d2e18acb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.48
  51.0229 C4H3+ 1 51.0229 -0.23
  53.0023 C3HO+ 1 53.0022 2.35
  53.0386 C4H5+ 1 53.0386 0.1
  57.0699 C4H9+ 1 57.0699 0.11
  61.9792 CHClN+ 1 61.9792 -0.11
  68.0131 C3H2NO+ 1 68.0131 0.04
  69.0699 C5H9+ 1 69.0699 0.4
  71.0855 C5H11+ 1 71.0855 -0.09
  77.0385 C6H5+ 1 77.0386 -1.59
  81.0335 C5H5O+ 1 81.0335 0.11
  95.0492 C6H7O+ 2 95.0491 0.23
  103.9897 C3H3ClNO+ 2 103.9898 -0.18
  104.0495 C7H6N+ 1 104.0495 -0.03
  105.0447 C6H5N2+ 1 105.0447 0.05
  115.0541 C9H7+ 2 115.0542 -1.21
  116.0495 C8H6N+ 1 116.0495 0.26
  126.0465 C10H6+ 1 126.0464 0.49
  138.0106 C7H5ClN+ 2 138.0105 0.68
  143.0605 C9H7N2+ 1 143.0604 0.94
  179.037 C9H8ClN2+ 2 179.0371 -0.52
  207.032 C10H8ClN2O+ 2 207.032 -0.03
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  50.0152 182532.6 11
  51.0229 513624 31
  53.0023 165637.4 10
  53.0386 3293590 203
  57.0699 4424595.5 272
  61.9792 1312947.6 80
  68.0131 14990496 924
  69.0699 961392.8 59
  71.0855 906448.8 55
  77.0385 1200620.6 74
  81.0335 189160.8 11
  95.0492 10925952 673
  103.9897 2535884.8 156
  104.0495 16195832 999
  105.0447 2604097.5 160
  115.0541 484420.5 29
  116.0495 376955.8 23
  126.0465 2278401 140
  138.0106 829932.6 51
  143.0605 459091.2 28
  179.037 1857408.9 114
  207.032 11111626 685
//
