ACCESSION: MSBNK-Athens_Univ-AU272606
RECORD_TITLE: Benzocaine; LC-ESI-QTOF; MS2; CE: Ramp 16.8-25.2 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 16.8-25.2 eV
AC$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 6.298 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$FOCUSED_ION: BASE_PEAK 265.1918
MS$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$SPLASH: splash10-00dr-2900000000-e40775455687fcbe13d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0388 C4H5+ 1 53.0386 3.54
  59.049 C3H7O+ 1 59.0491 -2.98
  65.038 C5H5+ 1 65.0386 -8.11
  67.0533 C5H7+ 1 67.0542 -13.72
  68.0483 C4H6N+ 1 68.0495 -17.81
  73.0648 C4H9O+ 1 73.0648 -0.33
  77.0376 C6H5+ 1 77.0386 -13.02
  92.0502 C6H6N+ 1 92.0495 7.89
  93.0572 C6H7N+ 1 93.0573 -1.33
  94.0661 C6H8N+ 1 94.0651 10.44
  95.0495 C6H7O+ 1 95.0491 3.73
  95.0685 C5[13]CH8N+ 1 95.069 -5.2
  110.0604 C6H8NO+ 1 110.06 3.51
  120.0442 C7H6NO+ 1 120.0444 -1.39
  121.047 C6[13]CH6NO+ 1 121.0483 -10.6
  138.0546 C7H8NO2+ 1 138.055 -2.71
  139.058 C6[13]CH8NO2+ 1 139.0589 -5.83
  140.0593 C7H8NO[18]O+ 1 140.0597 -3.19
  166.0853 C9H12NO2+ 1 166.0863 -5.6
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0388 1760 20
  59.049 952 10
  65.038 1172 13
  67.0533 568 6
  68.0483 612 6
  73.0648 1360 15
  77.0376 932 10
  92.0502 2220 25
  93.0572 2004 22
  94.0661 33416 381
  95.0495 2748 31
  95.0685 2028 23
  110.0604 1064 12
  120.0442 87412 999
  121.047 7372 84
  138.0546 84120 961
  139.058 6368 72
  140.0593 440 5
  166.0853 3140 35
//