ACCESSION: MSBNK-Eawag-EQ01129806
RECORD_TITLE: Promecarb; LC-ESI-QFT; MS2; CE: 90%; 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 11298

CH$NAME: Promecarb
CH$NAME: (3-methyl-5-propan-2-ylphenyl) N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₇NO₂
CH$EXACT_MASS: 207.1259
CH$SMILES: CC1=CC(=CC(=C1)OC(=O)NC)C(C)C
CH$IUPAC: InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14)
CH$LINK: CAS 2631-37-0
CH$LINK: CHEBI 82096
CH$LINK: KEGG C18956
CH$LINK: PUBCHEM CID:17516
CH$LINK: INCHIKEY DTAPQAJKAFRNJB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16563

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-233
AC$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 8.894 min

MS$FOCUSED_ION: BASE_PEAK 208.1331
MS$FOCUSED_ION: PRECURSOR_M/Z 208.1332
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$SPLASH: splash10-0a4l-7900000000-62df2e9192ea7dce4649
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0286 C2H4NO+ 1 58.0287 -1.99
  65.0386 C5H5+ 1 65.0386 0.43
  79.0541 C6H7+ 1 79.0542 -1.4
  81.0699 C6H9+ 1 81.0699 0.42
  91.0542 C7H7+ 1 91.0542 -0.46
  94.0413 C6H6O+ 1 94.0413 0.1
  107.0492 C7H7O+ 1 107.0491 0.5
  109.0648 C7H9O+ 1 109.0648 -0.34
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  58.0286 586974.6 12
  65.0386 2588339.5 54
  79.0541 1797332.9 37
  81.0699 8996640 189
  91.0542 22473768 472
  94.0413 6678895.5 140
  107.0492 4459075.5 93
  109.0648 47522364 999
//