ACCESSION: MSBNK-Eawag-EQ01121404
RECORD_TITLE: Carbosulfan; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-004i-9600000000-228eaaa02812f1eeaa3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.16
  62.0059 CH4NS+ 1 62.0059 -0.53
  72.0807 C4H10N+ 1 72.0808 -0.65
  76.0215 C2H6NS+ 1 76.0215 -0.96
  86.0962 C5H12N+ 1 86.0964 -2.55
  104.0527 C4H10NS+ 1 104.0528 -1.58
  118.0684 C5H12NS+ 1 118.0685 -0.79
  123.0439 C7H7O2+ 1 123.0441 -1
  128.1433 C8H18N+ 1 128.1434 -0.93
  160.1155 C8H18NS+ 1 160.1154 0.39
  165.0911 C10H13O2+ 1 165.091 0.55
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0699 92901.5 193
  62.0059 87303.8 181
  72.0807 38559.6 80
  76.0215 479564.5 999
  86.0962 34101.6 71
  104.0527 57323.2 119
  118.0684 271828.4 566
  123.0439 78362.4 163
  128.1433 97907.5 203
  160.1155 26687.1 55
  165.0911 23001.5 47
//