ACCESSION: MSBNK-Eawag-EQ00320807
RECORD_TITLE: Pyridate; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-014j-9100000000-3f700324ec9830a3d52a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.72
  51.023 C4H3+ 1 51.0229 0.52
  53.0386 C4H5+ 1 53.0386 0.54
  55.0178 C3H3O+ 1 55.0178 -1.19
  55.0542 C4H7+ 1 55.0542 -0.09
  57.07 C4H9+ 1 57.0699 1.65
  61.9792 CHClN+ 1 61.9792 0.14
  65.0386 C5H5+ 1 65.0386 0.93
  68.0131 C3H2NO+ 1 68.0131 0.15
  76.0307 C6H4+ 1 76.0308 -1.23
  77.0385 C6H5+ 1 77.0386 -0.89
  81.0335 C5H5O+ 1 81.0335 0.02
  89.0387 C7H5+ 1 89.0386 1.18
  95.0492 C6H7O+ 2 95.0491 0.31
  103.9898 C3H3ClNO+ 2 103.9898 0.19
  104.0494 C7H6N+ 1 104.0495 -0.69
  105.0448 C6H5N2+ 1 105.0447 0.77
  115.0541 C9H7+ 2 115.0542 -0.94
  117.0576 C8H7N+ 1 117.0573 2.84
  126.0464 C10H6+ 1 126.0464 0.07
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  50.0151 1110812.8 76
  51.023 3039607 209
  53.0386 3145956.8 216
  55.0178 187433.4 12
  55.0542 251076.1 17
  57.07 465398 32
  61.9792 2110502 145
  65.0386 147575.8 10
  68.0131 14496746 999
  76.0307 191307.2 13
  77.0385 2459987 169
  81.0335 247828.7 17
  89.0387 282921.7 19
  95.0492 9115495 628
  103.9898 261872.1 18
  104.0494 1265437.8 87
  105.0448 2584066.2 178
  115.0541 602093.6 41
  117.0576 155727.5 10
  126.0464 3408867.2 234
//
