ACCESSION: MSBNK-Eawag-EQ01120205
RECORD_TITLE: Aminocarb; LC-ESI-QFT; MS2; CE: 75%; 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 11202

CH$NAME: Aminocarb
CH$NAME: [4-(dimethylamino)-3-methylphenyl] N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₆N₂O₂
CH$EXACT_MASS: 208.1212
CH$SMILES: CC1=C(C=CC(=C1)OC(=O)NC)N(C)C
CH$IUPAC: InChI=1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)
CH$LINK: CAS 2032-59-9
CH$LINK: CHEBI 2653
CH$LINK: KEGG C11071
CH$LINK: PUBCHEM CID:16247
CH$LINK: INCHIKEY IMIDOCRTMDIQIJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15416

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-234
AC$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 1.684 min

MS$FOCUSED_ION: BASE_PEAK 209.1283
MS$FOCUSED_ION: PRECURSOR_M/Z 209.1285
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$SPLASH: splash10-000i-0900000000-bf6d07ac126cf34310e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0568 C8H8O+ 1 120.057 -1.02
  121.0647 C8H9O+ 1 121.0648 -0.8
  122.0599 C7H8NO+ 1 122.06 -1.01
  136.0756 C8H10NO+ 1 136.0757 -0.93
  137.0834 C8H11NO+ 1 137.0835 -0.57
  152.1069 C9H14NO+ 1 152.107 -0.85
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  120.0568 2681641.2 9
  121.0647 830569.4 2
  122.0599 15317914 53
  136.0756 6847516.5 23
  137.0834 285412480 999
  152.1069 15499986 54
//