ACCESSION: MSBNK-Eawag-EQ01120209
RECORD_TITLE: Aminocarb; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0kk9-9400000000-37c4b73dc5e92767ffee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.05
  53.0386 C4H5+ 1 53.0386 0.89
  54.0339 C3H4N+ 1 54.0338 1.63
  55.0179 C3H3O+ 1 55.0178 0.88
  65.0386 C5H5+ 1 65.0386 0.41
  67.0543 C5H7+ 1 67.0542 0.73
  77.0386 C6H5+ 1 77.0386 0.13
  79.0542 C6H7+ 1 79.0542 -0.56
  91.0542 C7H7+ 1 91.0542 -0.71
  93.0573 C6H7N+ 1 93.0573 0.21
  94.0415 C6H6O+ 1 94.0413 2.48
  94.0651 C6H8N+ 1 94.0651 0.23
  95.0492 C6H7O+ 1 95.0491 0.39
  105.0447 C6H5N2+ 1 105.0447 0.12
  107.0491 C7H7O+ 1 107.0491 -0.19
  108.0568 C7H8O+ 1 108.057 -1.71
  122.0601 C7H8NO+ 1 122.06 0.31
  136.0758 C8H10NO+ 1 136.0757 0.98
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.0229 7092376.5 264
  53.0386 9955932 370
  54.0339 3324697.5 123
  55.0179 6183770.5 230
  65.0386 6050591.5 225
  67.0543 13680011 509
  77.0386 23516794 876
  79.0542 6327124 235
  91.0542 3113890.2 116
  93.0573 4940374 184
  94.0415 2135806 79
  94.0651 13455079 501
  95.0492 11349942 422
  105.0447 9331578 347
  107.0491 9311044 346
  108.0568 5029472.5 187
  122.0601 26813004 999
  136.0758 5032261 187
//