ACCESSION: MSBNK-LCSB-LU122802
RECORD_TITLE: 2-Methyl-4-isothiazolin-3-one; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1228
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2018
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2017
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2-Methyl-4-isothiazolin-3-one
CH$NAME: 2-methyl-1,2-thiazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₅NOS
CH$EXACT_MASS: 115.0092
CH$SMILES: CN1SC=CC1=O
CH$IUPAC: InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3
CH$LINK: CAS 2682-20-4
CH$LINK: CHEBI 53620
CH$LINK: PUBCHEM CID:39800
CH$LINK: INCHIKEY BEGLCMHJXHIJLR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 36393

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.894 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 116.0165
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6765063.71875
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 2.99.2

PK$SPLASH: splash10-014i-0900000000-3f384e0c8e5dbf9cf165
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0339 C3H4N+ 1 54.0338 0.97
  58.0288 C2H4NO+ 1 58.0287 1.28
  61.0107 C2H5S+ 1 61.0106 0.81
  70.995 C3H3S+ 1 70.995 -0.03
  73.0106 C3H5S+ 1 73.0106 -0.19
  84.9742 C3HOS+ 1 84.9743 -0.19
  86.9899 C3H3OS+ 1 86.9899 -0.05
  88.0216 C3H6NS+ 1 88.0215 0.33
  98.0059 C4H4NS+ 1 98.0059 0.29
  98.9899 C4H3OS+ 1 98.9899 0.3
  100.993 C3H3NOS+ 1 100.993 0.09
  116.0165 C4H6NOS+ 1 116.0165 0.09
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  54.0339 6142.3 1
  58.0288 6079.4 1
  61.0107 10991.6 1
  70.995 106964.4 18
  73.0106 51620.3 8
  84.9742 19656.7 3
  86.9899 11518.6 1
  88.0216 18765.5 3
  98.0059 76077.9 13
  98.9899 129888.1 22
  100.993 29159.6 5
  116.0165 5816225.5 999
//