ACCESSION: MSBNK-Eawag-EQ00320804
RECORD_TITLE: Pyridate; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-0a4i-5590000000-07458ede9a6491cded6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.82
  55.0542 C4H7+ 1 55.0542 0.05
  57.0699 C4H9+ 1 57.0699 0.38
  61.9792 CHClN+ 1 61.9792 0.51
  68.0131 C3H2NO+ 1 68.0131 0.04
  69.0699 C5H9+ 1 69.0699 0.18
  71.0855 C5H11+ 1 71.0855 0.13
  77.0385 C6H5+ 1 77.0386 -0.4
  95.0492 C6H7O+ 2 95.0491 0.23
  103.9898 C3H3ClNO+ 1 103.9898 0.33
  104.0495 C7H6N+ 1 104.0495 0.19
  105.0448 C6H5N2+ 1 105.0447 1.06
  126.0464 C10H6+ 2 126.0464 -0.17
  143.0602 C9H7N2+ 1 143.0604 -1.08
  161.0154 C10H6Cl+ 1 161.0153 1.18
  179.0371 C9H8ClN2+ 2 179.0371 0.16
  207.032 C10H8ClN2O+ 2 207.032 0.12
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0386 1337098 33
  55.0542 571221.8 14
  57.0699 7096608.5 177
  61.9792 551790.6 13
  68.0131 6943906.5 173
  69.0699 2242964.2 56
  71.0855 3008696 75
  77.0385 700276.8 17
  95.0492 3993861 99
  103.9898 1846672.1 46
  104.0495 17041918 425
  105.0448 1155028 28
  126.0464 700969.8 17
  143.0602 451300.7 11
  161.0154 913232.1 22
  179.0371 2053910.8 51
  207.032 39970416 999
//
