ACCESSION: MSBNK-Eawag-EQ01121405
RECORD_TITLE: Carbosulfan; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-004i-9200000000-f49478db2c07540acb61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -1.49
  57.0698 C4H9+ 1 57.0699 -0.69
  62.0058 CH4NS+ 1 62.0059 -1.33
  72.0808 C4H10N+ 1 72.0808 -0.23
  76.0215 C2H6NS+ 1 76.0215 -0.96
  86.0964 C5H12N+ 1 86.0964 0.02
  104.0528 C4H10NS+ 1 104.0528 -0.49
  118.0683 C5H12NS+ 1 118.0685 -1.3
  123.0438 C7H7O2+ 1 123.0441 -1.74
  125.005 C6H5OS+ 1 125.0056 -4.5
  128.1435 C8H18N+ 2 128.1434 0.86
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0541 10106.8 21
  57.0698 158389.6 337
  62.0058 123018.9 262
  72.0808 40322.3 85
  76.0215 468816.6 999
  86.0964 21999.9 46
  104.0528 19348.2 41
  118.0683 83455.6 177
  123.0438 71750.3 152
  125.005 9298.6 19
  128.1435 32041.2 68
//