ACCESSION: MSBNK-Eawag-EQ01126605
RECORD_TITLE: Formetanate; 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 11266

CH$NAME: Formetanate
CH$NAME: [3-(dimethylaminomethylideneamino)phenyl] N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅N₃O₂
CH$EXACT_MASS: 221.1164
CH$SMILES: CNC(=O)OC1=CC=CC(=C1)N=CN(C)C
CH$IUPAC: InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)
CH$LINK: CAS 22259-30-9
CH$LINK: CHEBI 38491
CH$LINK: PUBCHEM CID:31099
CH$LINK: INCHIKEY RMFNNCGOSPBBAD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15150933

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49-248
AC$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 1.752 min

MS$FOCUSED_ION: BASE_PEAK 132.9582
MS$FOCUSED_ION: PRECURSOR_M/Z 222.1237
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$SPLASH: splash10-01b9-0900000000-4fbbc6b0850388d8c6bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 2.3
  93.0336 C6H5O+ 1 93.0335 0.91
  111.0441 C6H7O2+ 1 111.0441 0.5
  120.0444 C7H6NO+ 1 120.0444 0.33
  121.0396 C6H5N2O+ 1 121.0396 -0.51
  165.1022 C9H13N2O+ 1 165.1022 -0.04
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  65.0387 18646 43
  93.0336 25174.8 58
  111.0441 44809.3 104
  120.0444 282303.5 660
  121.0396 67976.7 159
  165.1022 426671.9 999
//