ACCESSION: MSBNK-Eawag-EQ01121407
RECORD_TITLE: Carbosulfan; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-06vi-9000000000-49e85327421a11d91076
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0544 C4H7+ 1 55.0542 3.08
  57.0698 C4H9+ 1 57.0699 -0.69
  62.0059 CH4NS+ 1 62.0059 -0.46
  76.0215 C2H6NS+ 1 76.0215 -0.26
  91.0544 C7H7+ 1 91.0542 1.81
  97.0106 C5H5S+ 1 97.0106 -0.87
  123.044 C7H7O2+ 1 123.0441 -0.07
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  55.0544 11512.2 91
  57.0698 77153.3 611
  62.0059 106025.2 840
  76.0215 125970.9 999
  91.0544 14907.9 118
  97.0106 13065.3 103
  123.044 17444.2 138
//