ACCESSION: MSBNK-LCSB-LU045606
RECORD_TITLE: Carboxin; LC-ESI-QFT; MS2; CE: 90; 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 8129
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8127

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 10530046.0625
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$SPLASH: splash10-0006-9200000000-45e17bbd3234ea43a479
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.08
  55.0178 C3H3O+ 1 55.0178 -0.72
  55.0543 C4H7+ 1 55.0542 1.21
  58.995 C2H3S+ 1 58.995 0.1
  61.0107 C2H5S+ 1 61.0106 0.36
  61.0284 C2H5O2+ 1 61.0284 -0.21
  65.0385 C5H5+ 1 65.0386 -0.49
  66.0464 C5H6+ 1 66.0464 0.04
  70.995 C3H3S+ 1 70.995 0.68
  73.0106 C3H5S+ 1 73.0106 -0.2
  75.044 C3H7O2+ 1 75.0441 -0.85
  77.0385 C6H5+ 1 77.0386 -0.83
  80.0495 C5H6N+ 1 80.0495 -0.21
  86.99 C3H3OS+ 1 86.9899 0.49
  89.0057 C3H5OS+ 1 89.0056 1.46
  91.0542 C7H7+ 1 91.0542 0.02
  92.0495 C6H6N+ 1 92.0495 0.4
  93.0574 C6H7N+ 1 93.0573 0.58
  94.0652 C6H8N+ 1 94.0651 0.27
  95.0492 C6H7O+ 1 95.0491 0.42
  97.0107 C5H5S+ 1 97.0106 0.52
  99.0265 C5H7S+ 1 99.0263 1.64
  104.0495 C7H6N+ 1 104.0495 -0.02
  106.0653 C7H8N+ 1 106.0651 1.28
  109.0107 C6H5S+ 1 109.0106 0.89
  115.0213 C5H7OS+ 1 115.0212 0.53
  118.0651 C8H8N+ 1 118.0651 0.05
  120.0443 C7H6NO+ 1 120.0444 -0.58
  121.0109 C7H5S+ 1 121.0106 2.13
  124.0216 C6H6NS+ 1 124.0215 0.54
  128.0494 C9H6N+ 1 128.0495 -0.39
  130.065 C9H8N+ 1 130.0651 -0.69
  132.0445 C8H6NO+ 1 132.0444 0.58
  136.0217 C7H6NS+ 1 136.0215 1.14
  138.0374 C7H8NS+ 1 138.0372 1.83
  143.0162 C6H7O2S+ 1 143.0161 0.57
  146.0601 C9H8NO+ 1 146.06 0.25
  148.0215 C8H6NS+ 1 148.0215 -0.5
  162.0371 C9H8NS+ 1 162.0372 -0.85
  165.0246 C8H7NOS+ 1 165.0243 1.86
  166.0325 C8H8NOS+ 1 166.0321 2.24
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  53.0386 22847.5 17
  55.0178 3719.7 2
  55.0543 4387.4 3
  58.995 87491.4 66
  61.0107 16018.8 12
  61.0284 11009.8 8
  65.0385 23569.6 17
  66.0464 61584.2 46
  70.995 3546.6 2
  73.0106 26070.6 19
  75.044 9273.8 7
  77.0385 9138.1 6
  80.0495 136895.7 104
  86.99 27089.4 20
  89.0057 9981.6 7
  91.0542 7335.2 5
  92.0495 63501.1 48
  93.0574 1310871.9 999
  94.0652 30054.3 22
  95.0492 55612.1 42
  97.0107 9863.9 7
  99.0265 11849.7 9
  104.0495 69670.7 53
  106.0653 4619.1 3
  109.0107 14640.4 11
  115.0213 2915.7 2
  118.0651 7811.2 5
  120.0443 8510.9 6
  121.0109 2542.4 1
  124.0216 141489.6 107
  128.0494 27328.7 20
  130.065 4863.6 3
  132.0445 100386.3 76
  136.0217 5004.5 3
  138.0374 3041 2
  143.0162 109831.9 83
  146.0601 20125.2 15
  148.0215 9072.2 6
  162.0371 11365.3 8
  165.0246 4991.6 3
  166.0325 5169 3
//