ACCESSION: MSBNK-Eawag-EQ01142508
RECORD_TITLE: Pyrithione; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+
DATE: 2023.08.10
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11425

CH$NAME: Pyrithione
CH$NAME: 1-hydroxypyridine-2-thione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₅NOS
CH$EXACT_MASS: 127.0092
CH$SMILES: C1=CC(=S)N(C=C1)O
CH$IUPAC: InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H
CH$LINK: CAS 1121-30-8
CH$LINK: CHEBI 36578
CH$LINK: PUBCHEM CID:1570
CH$LINK: INCHIKEY YBBJKCMMCRQZMA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1514

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-152
AC$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 2.993 min

MS$FOCUSED_ION: BASE_PEAK 128.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 128.0165
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 3.11.0.1

PK$SPLASH: splash10-014i-9000000000-1dbbc12809fa2f70641d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.026 C2H3N+ 1 41.026 0.41
  44.9793 CHS+ 1 44.9793 -2.02
  51.023 C4H3+ 1 51.0229 0.73
  52.0182 C3H2N+ 1 52.0182 -0.29
  57.9872 C2H2S+ 1 57.9872 0.39
  66.0338 C4H4N+ 1 66.0338 -0.32
  67.0417 C4H5N+ 1 67.0417 0.44
  68.9794 C3HS+ 1 68.9793 0.95
  78.0339 C5H4N+ 1 78.0338 1.07
  82.995 C4H3S+ 1 82.995 0.6
  83.9902 C3H2NS+ 1 83.9902 -0.4
  84.0028 C4H4S+ 1 84.0028 -0.53
  96.0444 C5H6NO+ 1 96.0444 0.09
  110.0059 C5H4NS+ 1 110.0059 0.31
  111.0137 C5H5NS+ 1 111.0137 -0.46
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  41.026 1260610.5 21
  44.9793 482568.3 8
  51.023 3074470.2 52
  52.0182 286116.5 4
  57.9872 302189 5
  66.0338 757053.8 12
  67.0417 58879972 999
  68.9794 1732947.5 29
  78.0339 5201622 88
  82.995 5298159 89
  83.9902 1384652.5 23
  84.0028 343153.3 5
  96.0444 3127936.2 53
  110.0059 2062898.4 35
  111.0137 1635987.6 27
//