ACCESSION: MSBNK-Eawag-EQ01129807
RECORD_TITLE: Promecarb; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0006-9200000000-4f2ba48909363b02cb1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.03
  55.0178 C3H3O+ 1 55.0178 -1.64
  58.0288 C2H4NO+ 1 58.0287 0.44
  65.0386 C5H5+ 1 65.0386 -0.28
  66.0463 C5H6+ 1 66.0464 -1.7
  77.0386 C6H5+ 1 77.0386 0.85
  79.0542 C6H7+ 1 79.0542 -0.92
  81.0698 C6H9+ 1 81.0699 -0.42
  91.0542 C7H7+ 1 91.0542 -0.21
  93.0334 C6H5O+ 1 93.0335 -0.98
  94.0413 C6H6O+ 1 94.0413 -0.22
  107.0491 C7H7O+ 1 107.0491 -0.14
  109.0647 C7H9O+ 1 109.0648 -0.48
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0385 1259938.2 50
  55.0178 497346.2 19
  58.0288 1518303.5 60
  65.0386 11456704 456
  66.0463 638845.8 25
  77.0386 666496.1 26
  79.0542 3703686.2 147
  81.0698 5237409.5 208
  91.0542 25074796 999
  93.0334 547183.8 21
  94.0413 17821306 710
  107.0491 6237934 248
  109.0647 11431961 455
//