MassBank Record: MSBNK-Eawag-EQ01142509
ACCESSION: MSBNK-Eawag-EQ01142509
RECORD_TITLE: Pyrithione; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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-a6c2459455bf20bff307
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
41.026 C2H3N+ 1 41.026 -0.15
44.9793 CHS+ 1 44.9793 -0.75
51.0229 C4H3+ 1 51.0229 0.36
52.0182 C3H2N+ 1 52.0182 1.18
52.0307 C4H4+ 1 52.0308 -0.93
57.9871 C2H2S+ 1 57.9872 -0.6
66.0339 C4H4N+ 1 66.0338 0.61
67.0417 C4H5N+ 1 67.0417 0.56
68.9794 C3HS+ 1 68.9793 0.84
78.0339 C5H4N+ 1 78.0338 0.58
82.995 C4H3S+ 1 82.995 -0.5
83.9903 C3H2NS+ 1 83.9902 1.14
96.0444 C5H6NO+ 1 96.0444 -0.31
110.0059 C5H4NS+ 1 110.0059 0.31
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
41.026 2941594.2 64
44.9793 489481 10
51.0229 6050130 132
52.0182 673480.3 14
52.0307 227331.7 4
57.9871 677223.6 14
66.0339 581910.7 12
67.0417 45678780 999
68.9794 1836841.6 40
78.0339 4842650 105
82.995 2056581.1 44
83.9903 786964.8 17
96.0444 2269327.2 49
110.0059 991734.3 21
//
system version 2.2.8-SNAPSHOT