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MassBank Record: MSBNK-LCSB-LU045601

Carboxin; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU045601
RECORD_TITLE: Carboxin; LC-ESI-QFT; MS2; CE: 15; 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 8224
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8222

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 11308660.125
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$SPLASH: splash10-000f-0950000000-96caa169352f41421299
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.9901 C3H3OS+ 1 86.9899 2.33
  93.0571 C6H7N+ 1 93.0573 -2.45
  117.0369 C5H9OS+ 1 117.0369 0.07
  124.0216 C6H6NS+ 1 124.0215 0.42
  132.0445 C8H6NO+ 1 132.0444 0.82
  143.0162 C6H7O2S+ 1 143.0161 0.25
  146.0601 C9H8NO+ 1 146.06 0.57
  165.0243 C8H7NOS+ 1 165.0243 0.1
  166.0322 C8H8NOS+ 1 166.0321 0.31
  174.055 C10H8NO2+ 1 174.055 0.38
  208.0427 C10H10NO2S+ 1 208.0427 0.32
  218.0634 C12H12NOS+ 1 218.0634 -0.18
  236.074 C12H14NO2S+ 1 236.074 0.19
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  86.9901 19544.4 4
  93.0571 18327.5 3
  117.0369 106593.3 23
  124.0216 60456.6 13
  132.0445 28765.1 6
  143.0162 4589327 999
  146.0601 6117 1
  165.0243 10419.5 2
  166.0322 47724 10
  174.055 17002.5 3
  208.0427 174648.7 38
  218.0634 10152.4 2
  236.074 3024933.8 658
//

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