ACCESSION: MSBNK-Eawag-EQ01129809
RECORD_TITLE: Promecarb; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-014l-9000000000-cc627f7706350c830b16
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.18
  53.0387 C4H5+ 1 53.0386 2.13
  55.0178 C3H3O+ 1 55.0178 -0.54
  58.0289 C2H4NO+ 1 58.0287 2.41
  63.023 C5H3+ 1 63.0229 0.58
  65.0386 C5H5+ 1 65.0386 -0.04
  66.0464 C5H6+ 1 66.0464 0.27
  77.0388 C6H5+ 1 77.0386 2.53
  79.0543 C6H7+ 1 79.0542 1.11
  91.0543 C7H7+ 1 91.0542 0.38
  94.0413 C6H6O+ 1 94.0413 0.18
  107.0489 C7H7O+ 1 107.0491 -1.99
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  51.0229 1708720.8 107
  53.0387 1439162.2 90
  55.0178 1075462.9 67
  58.0289 902591.6 56
  63.023 993508.7 62
  65.0386 15937291 999
  66.0464 5668823.5 355
  77.0388 1571419 98
  79.0543 1155912 72
  91.0543 3665558.5 229
  94.0413 9310810 583
  107.0489 497555.6 31
//