ACCESSION: MSBNK-Eawag-EQ01142505
RECORD_TITLE: Pyrithione; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-03fr-2900000000-79ea1ee013b0fdfc0f1b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.0341 C4H4N+ 1 66.0338 3.72
  67.0417 C4H5N+ 1 67.0417 0.22
  68.9794 C3HS+ 1 68.9793 1.17
  78.0341 C5H4N+ 1 78.0338 3.51
  82.995 C4H3S+ 1 82.995 0.24
  83.9904 C3H2NS+ 1 83.9902 1.87
  96.0446 C5H6NO+ 1 96.0444 2.39
  110.0059 C5H4NS+ 1 110.0059 -0.25
  111.0137 C5H5NS+ 1 111.0137 -0.25
  128.0164 C5H6NOS+ 1 128.0165 -0.29
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  66.0341 327651.8 6
  67.0417 12499922 262
  68.9794 1275920.4 26
  78.0341 665913.4 13
  82.995 20892154 438
  83.9904 228494.3 4
  96.0446 692178.5 14
  110.0059 44095172 926
  111.0137 30145846 633
  128.0164 47543556 999
//