ACCESSION: MSBNK-Eawag-EQ01120208
RECORD_TITLE: Aminocarb; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-00di-4900000000-e1d9b5d2a508ade347ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.87
  53.0386 C4H5+ 1 53.0386 0.96
  54.0338 C3H4N+ 1 54.0338 -0.27
  55.0178 C3H3O+ 1 55.0178 0.05
  65.0385 C5H5+ 1 65.0386 -1.23
  67.0542 C5H7+ 1 67.0542 0.16
  77.0386 C6H5+ 1 77.0386 0.04
  79.0542 C6H7+ 1 79.0542 0.02
  91.0544 C7H7+ 1 91.0542 1.56
  93.0576 C6H7N+ 1 93.0573 3.65
  94.0413 C6H6O+ 1 94.0413 -0.28
  94.0651 C6H8N+ 1 94.0651 0.15
  95.0492 C6H7O+ 1 95.0491 1.03
  105.0448 C6H5N2+ 1 105.0447 0.7
  107.0492 C7H7O+ 1 107.0491 0.24
  108.057 C7H8O+ 1 108.057 0.12
  108.0807 C7H10N+ 1 108.0808 -0.78
  109.0648 C7H9O+ 1 109.0648 0.29
  120.0567 C8H8O+ 1 120.057 -2.54
  120.0811 C8H10N+ 1 120.0808 2.43
  122.0601 C7H8NO+ 1 122.06 0.24
  136.0757 C8H10NO+ 1 136.0757 0.3
  137.0837 C8H11NO+ 1 137.0835 0.98
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  51.0229 1099672.8 13
  53.0386 3486865 41
  54.0338 1049626.1 12
  55.0178 3052403.2 36
  65.0385 3317367.8 39
  67.0542 10829335 129
  77.0386 14791283 176
  79.0542 3678694.8 44
  91.0544 3711464.5 44
  93.0576 3428245.2 41
  94.0413 1195056.6 14
  94.0651 16385657 195
  95.0492 9482691 113
  105.0448 4586749 54
  107.0492 7031923 84
  108.057 7626621.5 91
  108.0807 2264958.2 27
  109.0648 1750807.2 20
  120.0567 791643.5 9
  120.0811 1846701.2 22
  122.0601 83520344 999
  136.0757 23663942 283
  137.0837 4569697.5 54
//