ACCESSION: MSBNK-LCSB-LU045602
RECORD_TITLE: Carboxin; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 456
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8221
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8218

CH$NAME: Carboxin
CH$NAME: 6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃NO₂S
CH$EXACT_MASS: 235.0667
CH$SMILES: CC1=C(SCCO1)C(=O)NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
CH$LINK: CAS 5234-68-4
CH$LINK: CHEBI 3405
CH$LINK: KEGG C11255
CH$LINK: PUBCHEM CID:21307
CH$LINK: INCHIKEY GYSSRZJIHXQEHQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 20027

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 15.686 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 236.074
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9317748.8125
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$SPLASH: splash10-0006-0910000000-3e91a208af544463dbb6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9951 C2H3S+ 1 58.995 1.07
  61.0284 C2H5O2+ 1 61.0284 -0.28
  73.0106 C3H5S+ 1 73.0106 -0.52
  86.9896 C3H3OS+ 1 86.9899 -3.72
  89.0056 C3H5OS+ 1 89.0056 0.26
  93.0573 C6H7N+ 1 93.0573 0.09
  99.0263 C5H7S+ 1 99.0263 -0.13
  117.0369 C5H9OS+ 1 117.0369 0.07
  120.0443 C7H6NO+ 1 120.0444 -0.64
  124.0216 C6H6NS+ 1 124.0215 0.3
  132.0444 C8H6NO+ 1 132.0444 0.35
  143.0161 C6H7O2S+ 1 143.0161 -0.07
  146.0602 C9H8NO+ 1 146.06 0.77
  162.0372 C9H8NS+ 1 162.0372 0
  165.0242 C8H7NOS+ 1 165.0243 -0.54
  166.0321 C8H8NOS+ 1 166.0321 0.21
  174.0549 C10H8NO2+ 1 174.055 -0.5
  190.0321 C10H8NOS+ 1 190.0321 -0.08
  208.0427 C10H10NO2S+ 1 208.0427 -0.12
  218.0627 C12H12NOS+ 1 218.0634 -3.12
  236.074 C12H14NO2S+ 1 236.074 0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  58.9951 7133.7 1
  61.0284 10163.1 1
  73.0106 19732.7 3
  86.9896 26240.9 4
  89.0056 7487.6 1
  93.0573 94542.9 15
  99.0263 22293.8 3
  117.0369 141786.3 22
  120.0443 9817 1
  124.0216 227707.2 36
  132.0444 82380.6 13
  143.0161 6197524.5 999
  146.0602 16451.6 2
  162.0372 8954.1 1
  165.0242 36899.8 5
  166.0321 108522.6 17
  174.0549 33710.9 5
  190.0321 10645.8 1
  208.0427 188992.5 30
  218.0627 12014.2 1
  236.074 850151.4 137
//