ACCESSION: MSBNK-Eawag-EQ01121402
RECORD_TITLE: Carbosulfan; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-014i-0900000000-62e64619a26ded202a6c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.0215 C2H6NS+ 1 76.0215 -0.16
  86.0965 C5H12N+ 1 86.0964 1.08
  104.053 C4H10NS+ 1 104.0528 1.13
  118.0684 C5H12NS+ 1 118.0685 -1.17
  123.0441 C7H7O2+ 1 123.0441 0.12
  128.1432 C8H18N+ 1 128.1434 -1.16
  149.0595 C9H9O2+ 1 149.0597 -1.67
  160.1153 C8H18NS+ 1 160.1154 -0.66
  165.0907 C10H13O2+ 1 165.091 -1.58
  195.0474 C10H11O2S+ 1 195.0474 -0.22
  222.1125 C12H16NO3+ 1 222.1125 0.01
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  76.0215 82420.1 97
  86.0965 15904.2 18
  104.053 14350.9 16
  118.0684 843728.6 999
  123.0441 7112.6 8
  128.1432 265706.2 314
  149.0595 18723.2 22
  160.1153 363511.2 430
  165.0907 117168.3 138
  195.0474 32937.9 38
  222.1125 32537.4 38
//