ACCESSION: MSBNK-Eawag-EQ01072805
RECORD_TITLE: Procaine; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10728
CH$NAME: Procaine
CH$NAME: 2-(diethylamino)ethyl 4-aminobenzoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H20N2O2
CH$EXACT_MASS: 236.1524779
CH$SMILES: CCN(CC)CCOC(=O)C1=CC=C(C=C1)N
CH$IUPAC: InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3
CH$LINK: CAS 59-46-1
CH$LINK: CHEBI 8430
CH$LINK: KEGG D08422
CH$LINK: PUBCHEM CID:4914
CH$LINK: INCHIKEY MFDFERRIHVXMIY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4745
AC$INSTRUMENT: Exploris 240 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 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-263
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 1.760 min
MS$FOCUSED_ION: BASE_PEAK 237.1592
MS$FOCUSED_ION: PRECURSOR_M/Z 237.1598
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 3.15.1.1
PK$SPLASH: splash10-00di-2900000000-4bb0d3f1000580a2a0f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0807 C4H10N+ 1 72.0808 -1.17
  92.0494 C6H6N+ 1 92.0495 -1.27
  100.112 C6H14N+ 1 100.1121 -1.15
  120.0442 C7H6NO+ 1 120.0444 -1.27
  164.0704 C9H10NO2+ 1 164.0706 -1.25
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  72.0807 36327888 288
  92.0494 10950119 87
  100.112 63766208 507
  120.0442 125630168 999
  164.0704 16808238 133
//
