ACCESSION: MSBNK-Eawag-EQ01127609
RECORD_TITLE: Isoprocarb; 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 11276

CH$NAME: Isoprocarb
CH$NAME: (2-propan-2-ylphenyl) N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅NO₂
CH$EXACT_MASS: 193.1103
CH$SMILES: CC(C)C1=CC=CC=C1OC(=O)NC
CH$IUPAC: InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)
CH$LINK: CAS 2631-40-5
CH$LINK: CHEBI 38505
CH$LINK: KEGG C18418
CH$LINK: PUBCHEM CID:17517
CH$LINK: INCHIKEY QBSJMKIUCUGGNG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16564

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-219
AC$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 6.960 min

MS$FOCUSED_ION: BASE_PEAK 194.1175
MS$FOCUSED_ION: PRECURSOR_M/Z 194.1176
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$SPLASH: splash10-0udi-9000000000-52a9eb5f6f2f41decadb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.03
  53.0386 C4H5+ 1 53.0386 -0.06
  55.0178 C3H3O+ 1 55.0178 -0.33
  58.0288 C2H4NO+ 1 58.0287 1.44
  65.0386 C5H5+ 1 65.0386 -0.03
  67.0545 C5H7+ 1 67.0542 3.79
  77.0386 C6H5+ 1 77.0386 0.3
  91.0544 C7H7+ 1 91.0542 2.14
  94.0415 C6H6O+ 1 94.0413 1.47
  95.0491 C6H7O+ 1 95.0491 -0.2
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  51.0229 31146594 999
  53.0386 5266058.5 168
  55.0178 1227074.4 39
  58.0288 1956246.2 62
  65.0386 10339480 331
  67.0545 918084.1 29
  77.0386 16847684 540
  91.0544 1843308.2 59
  94.0415 1001290.6 32
  95.0491 6063687.5 194
//