ACCESSION: MSBNK-Eawag-EQ01129808
RECORD_TITLE: Promecarb; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-00kf-9000000000-486c18869b6c2bd7ccab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -2.96
  53.0385 C4H5+ 1 53.0386 -1.46
  55.0179 C3H3O+ 1 55.0178 1.96
  58.0287 C2H4NO+ 1 58.0287 -1.01
  65.0386 C5H5+ 1 65.0386 -0.04
  66.0464 C5H6+ 1 66.0464 -0.31
  77.0386 C6H5+ 1 77.0386 -0.05
  79.0542 C6H7+ 1 79.0542 -0.15
  81.0699 C6H9+ 1 81.0699 0.8
  91.0542 C7H7+ 1 91.0542 0.13
  93.0339 C6H5O+ 1 93.0335 4.36
  94.0413 C6H6O+ 1 94.0413 -0.14
  107.0491 C7H7O+ 1 107.0491 -0.14
  109.065 C7H9O+ 1 109.0648 1.61
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.0228 682969 29
  53.0385 1582415.8 68
  55.0179 957683.2 41
  58.0287 1488572.4 64
  65.0386 23127946 999
  66.0464 4445911 192
  77.0386 1623512.4 70
  79.0542 2833860.8 122
  81.0699 1489328 64
  91.0542 13728380 592
  93.0339 429812.7 18
  94.0413 21467336 927
  107.0491 2290912 98
  109.065 1208395.1 52
//