ACCESSION: MSBNK-UFZ-WANA240425AF82PH
RECORD_TITLE: Benzocain; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Benzocain
CH$NAME: Benzocaine
CH$NAME: ethyl 4-aminobenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₁NO₂
CH$EXACT_MASS: 165.078978592
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-180
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.564 min

MS$FOCUSED_ION: BASE_PEAK 166.0867
MS$FOCUSED_ION: PRECURSOR_M/Z 166.0863
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 35027256
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 3.11.2

PK$SPLASH: splash10-006x-9600000000-4a9a5a4730d7c514a377
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.32
  67.0541 C5H7+ 1 67.0542 -1.9
  77.0385 C6H5+ 1 77.0386 -0.61
  92.0495 C6H6N+ 1 92.0495 0.7
  93.0573 C6H7N+ 1 93.0573 0.44
  94.0651 C6H8N+ 1 94.0651 -0.14
  95.0491 C6H7O+ 1 95.0491 -0.81
  110.0601 C6H8NO+ 1 110.06 0.16
  120.0444 C7H6NO+ 1 120.0444 -0.11
  121.0284 C7H5O2+ 1 121.0284 -0.18
  137.0471 C7H7NO2+ 1 137.0471 -0.25
  138.055 C7H8NO2+ 1 138.055 0.08
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0384 261746.2 85
  67.0541 29745.4 9
  77.0385 1024529.9 335
  92.0495 1111172.9 364
  93.0573 314241.6 102
  94.0651 2192995.5 718
  95.0491 198083.7 64
  110.0601 108613.2 35
  120.0444 3049551.5 999
  121.0284 12474 4
  137.0471 6504 2
  138.055 325956.1 106
//