ACCESSION: MSBNK-Eawag-EQ01142502
RECORD_TITLE: Pyrithione; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-004i-0900000000-54683248249c5a81e602
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.0059 C5H4NS+ 1 110.0059 0.17
  111.014 C5H5NS+ 1 111.0137 2.77
  128.0164 C5H6NOS+ 1 128.0165 -0.41
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  110.0059 4527374.5 21
  111.014 1043582.9 5
  128.0164 206635104 999
//