ACCESSION: MSBNK-Athens_Univ-AU272602
RECORD_TITLE: Benzocaine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2726

CH$NAME: Benzocaine
CH$NAME: ethyl 4-aminobenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₁NO₂
CH$EXACT_MASS: 165.0789786
CH$SMILES: CCOC(=O)C1=CC=C(N)C=C1
CH$IUPAC: InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
CH$LINK: CAS 94-09-7
CH$LINK: CHEBI 116735
CH$LINK: KEGG D00552
CH$LINK: PUBCHEM CID:2337
CH$LINK: INCHIKEY BLFLLBZGZJTVJG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13854242
CH$LINK: COMPTOX DTXSID8021804

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.270 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 265.1915
MS$FOCUSED_ION: PRECURSOR_M/Z 166.0863
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00dr-0900000000-f10cde849485c887c322
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0437 C7H6NO+ 1 120.0444 -5.41
  121.0469 C6[13]CH6NO+ 1 121.0483 -11.16
  138.0538 C7H8NO2+ 1 138.055 -8.09
  139.0566 C6[13]CH8NO2+ 1 139.0589 -16.32
  149.0435 C8H7NO2+ 1 149.0471 -24.28
  166.0854 C9H12NO2+ 1 166.0863 -5.45
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  120.0437 115604 999
  121.0469 8200 70
  138.0538 76520 661
  139.0566 5128 44
  149.0435 724 6
  166.0854 1084 9
//