ACCESSION: MSBNK-Eawag-EQ00320806
RECORD_TITLE: Pyridate; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-0gba-9300000000-ae70b7dff42f8243be04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.22
  53.0386 C4H5+ 1 53.0386 0.03
  55.0542 C4H7+ 1 55.0542 0.12
  57.0699 C4H9+ 1 57.0699 -0.43
  61.9792 CHClN+ 1 61.9792 -0.17
  68.0131 C3H2NO+ 1 68.0131 -0.07
  69.0699 C5H9+ 1 69.0699 -0.37
  77.0385 C6H5+ 1 77.0386 -0.89
  81.0336 C5H5O+ 2 81.0335 1.24
  95.0491 C6H7O+ 1 95.0491 -0.01
  103.9897 C3H3ClNO+ 2 103.9898 -0.25
  104.0495 C7H6N+ 1 104.0495 -0.18
  105.0447 C6H5N2+ 1 105.0447 0.19
  115.0544 C9H7+ 1 115.0542 1.65
  116.0498 C8H6N+ 1 116.0495 2.49
  117.0572 C8H7N+ 1 117.0573 -1.27
  126.0463 C10H6+ 2 126.0464 -0.41
  143.0607 C9H7N2+ 1 143.0604 2.12
  161.0159 C10H6Cl+ 1 161.0153 3.74
  207.0318 C10H8ClN2O+ 2 207.032 -0.69
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  51.0229 1216038 62
  53.0386 4147270.8 213
  55.0542 617313.7 31
  57.0699 2673028.8 137
  61.9792 2285157 117
  68.0131 19418880 999
  69.0699 472793.9 24
  77.0385 2109364.5 108
  81.0336 311292.4 16
  95.0491 13184658 678
  103.9897 1332355.1 68
  104.0495 8271391.5 425
  105.0447 3763066 193
  115.0544 481019 24
  116.0498 463607.8 23
  117.0572 275717.8 14
  126.0463 3791631.5 195
  143.0607 480494.6 24
  161.0159 225048 11
  207.0318 1875703 96
//
