ACCESSION: MSBNK-Eawag-EQ01121403
RECORD_TITLE: Carbosulfan; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11214

CH$NAME: Carbosulfan
CH$NAME: (2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₃₂N₂O₃S
CH$EXACT_MASS: 380.2134
CH$SMILES: CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
CH$IUPAC: InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3
CH$LINK: CAS 39995-74-9
CH$LINK: CHEBI 38476
CH$LINK: KEGG C18416
CH$LINK: PUBCHEM CID:41384
CH$LINK: INCHIKEY JLQUFIHWVLZVTJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 37764

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.038 min

MS$FOCUSED_ION: BASE_PEAK 388.3935
MS$FOCUSED_ION: PRECURSOR_M/Z 381.2206
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-016r-3900000000-f9fd54d2cb85124f1264
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.44
  62.0058 CH4NS+ 1 62.0059 -1.51
  72.0808 C4H10N+ 1 72.0808 -0.12
  76.0215 C2H6NS+ 1 76.0215 -0.56
  86.0967 C5H12N+ 1 86.0964 2.85
  104.0526 C4H10NS+ 1 104.0528 -2.54
  118.0684 C5H12NS+ 1 118.0685 -0.79
  123.0439 C7H7O2+ 1 123.0441 -0.87
  128.1434 C8H18N+ 1 128.1434 0.03
  160.1154 C8H18NS+ 1 160.1154 -0.56
  165.0911 C10H13O2+ 1 165.091 0.27
  167.0531 C9H11OS+ 1 167.0525 3.36
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.0699 26500.5 40
  62.0058 28792.7 44
  72.0808 20226.2 31
  76.0215 355295.7 545
  86.0967 37241.5 57
  104.0526 67209.6 103
  118.0684 650751 999
  123.0439 47166.4 72
  128.1434 210662.5 323
  160.1154 142785.4 219
  165.0911 85483.1 131
  167.0531 14945.2 22
//