ACCESSION: MSBNK-LCSB-LU045605
RECORD_TITLE: Carboxin; LC-ESI-QFT; MS2; CE: 75; 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 8163
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8162

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 10712237
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$SPLASH: splash10-0006-9500000000-01f3d6c9cd40f57089b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.51
  55.0179 C3H3O+ 1 55.0178 0.6
  55.0542 C4H7+ 1 55.0542 0.03
  57.0336 C3H5O+ 1 57.0335 1.42
  58.995 C2H3S+ 1 58.995 0.04
  61.0107 C2H5S+ 1 61.0106 0.42
  61.0284 C2H5O2+ 1 61.0284 0.22
  65.0385 C5H5+ 1 65.0386 -1.08
  66.0464 C5H6+ 1 66.0464 -0.08
  70.9949 C3H3S+ 1 70.995 -1.26
  73.0106 C3H5S+ 1 73.0106 -0.62
  75.044 C3H7O2+ 1 75.0441 -0.14
  77.0055 C2H5OS+ 1 77.0056 -0.41
  77.0386 C6H5+ 1 77.0386 0.16
  80.0494 C5H6N+ 1 80.0495 -0.78
  83.0492 C5H7O+ 1 83.0491 0.22
  86.9899 C3H3OS+ 1 86.9899 -0.3
  89.0056 C3H5OS+ 1 89.0056 0.09
  91.0543 C7H7+ 1 91.0542 1.19
  92.0495 C6H6N+ 1 92.0495 -0.18
  93.0573 C6H7N+ 1 93.0573 0.17
  94.0651 C6H8N+ 1 94.0651 -0.54
  95.0491 C6H7O+ 1 95.0491 -0.14
  97.0105 C5H5S+ 1 97.0106 -1.13
  99.0263 C5H7S+ 1 99.0263 -0.28
  101.0055 C4H5OS+ 1 101.0056 -0.89
  104.0495 C7H6N+ 1 104.0495 -0.02
  106.0649 C7H8N+ 1 106.0651 -1.81
  109.0106 C6H5S+ 1 109.0106 -0.79
  115.0214 C5H7OS+ 1 115.0212 1.26
  117.0369 C5H9OS+ 1 117.0369 0.14
  118.0651 C8H8N+ 1 118.0651 0.18
  120.0444 C7H6NO+ 1 120.0444 0.06
  121.0101 C7H5S+ 1 121.0106 -4.93
  124.0216 C6H6NS+ 1 124.0215 0.48
  128.0495 C9H6N+ 1 128.0495 0.56
  130.0653 C9H8N+ 1 130.0651 1.66
  132.0444 C8H6NO+ 1 132.0444 0.35
  136.0218 C7H6NS+ 1 136.0215 1.93
  138.0372 C7H8NS+ 1 138.0372 0.28
  143.0162 C6H7O2S+ 1 143.0161 0.46
  146.0601 C9H8NO+ 1 146.06 0.15
  147.0677 C9H9NO+ 1 147.0679 -0.87
  148.0214 C8H6NS+ 1 148.0215 -1.12
  162.0371 C9H8NS+ 1 162.0372 -0.48
  164.0167 C8H6NOS+ 1 164.0165 1.57
  165.0243 C8H7NOS+ 1 165.0243 -0.17
  166.0319 C8H8NOS+ 1 166.0321 -1.26
  190.0326 C10H8NOS+ 1 190.0321 2.65
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  53.0386 7651.5 5
  55.0179 4683.3 3
  55.0542 4242 3
  57.0336 3707.8 2
  58.995 108558.1 82
  61.0107 13436.7 10
  61.0284 29527.3 22
  65.0385 15120.4 11
  66.0464 21592.7 16
  70.9949 5512.3 4
  73.0106 43475.1 33
  75.044 21010.9 15
  77.0055 3767.7 2
  77.0386 3668.8 2
  80.0494 73626.2 55
  83.0492 2491.5 1
  86.9899 47122.4 35
  89.0056 25505.1 19
  91.0543 2834 2
  92.0495 58255.3 44
  93.0573 1314852.8 999
  94.0651 25604 19
  95.0491 29953.8 22
  97.0105 5622.4 4
  99.0263 20442.8 15
  101.0055 4028.6 3
  104.0495 58893.4 44
  106.0649 3281.3 2
  109.0106 12672.1 9
  115.0214 11046.9 8
  117.0369 5617 4
  118.0651 7712.3 5
  120.0444 18220.9 13
  121.0101 2100.3 1
  124.0216 285519.7 216
  128.0495 20691.7 15
  130.0653 1963.9 1
  132.0444 136814.1 103
  136.0218 2786 2
  138.0372 9163.2 6
  143.0162 551066.1 418
  146.0601 36528.3 27
  147.0677 2760.6 2
  148.0214 14772 11
  162.0371 25853.8 19
  164.0167 2497 1
  165.0243 23531.6 17
  166.0319 14688.6 11
  190.0326 2311.7 1
//