ACCESSION: MSBNK-LCSB-LU125152
RECORD_TITLE: Chlormezanone; 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 1251
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 3491
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3489
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Chlormezanone
CH$NAME: 2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂ClNO₃S
CH$EXACT_MASS: 273.0226
CH$SMILES: CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
CH$IUPAC: InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3
CH$LINK: CAS 80-77-3
CH$LINK: CHEBI 3619
CH$LINK: KEGG D00268
CH$LINK: PUBCHEM CID:2717
CH$LINK: INCHIKEY WEQAYVWKMWHEJO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2616

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 14.287 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 272.0154
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 256949.3427734
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$SPLASH: splash10-001i-3920000000-72d4eeb6dec00afcf714
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0299 C3H4NO- 1 70.0298 0.36
  71.0502 C4H7O- 2 71.0502 -0.16
  151.0322 C9H8Cl- 2 151.032 1.03
  152.0275 C8H7ClN- 2 152.0273 1.56
  178.0059 C9H5ClNO- 1 178.0065 -3.6
  180.0222 C9H7ClNO- 1 180.0222 0.21
  208.0535 C11H11ClNO- 1 208.0535 -0.01
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  70.0299 2613.1 52
  71.0502 22090.5 440
  151.0322 7481.3 149
  152.0275 9845.5 196
  178.0059 1938.4 38
  180.0222 50078.2 999
  208.0535 21555.9 430
//