ACCESSION: MSBNK-CASMI_2016-SM862301
RECORD_TITLE: Benzocaine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8623

CH$NAME: Benzocaine
CH$NAME: Benzocain
CH$NAME: ethyl 4-aminobenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₁NO₂
CH$EXACT_MASS: 165.07898
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.774 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 325.1706
MS$FOCUSED_ION: PRECURSOR_M/Z 166.0863
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 2.3.1

PK$SPLASH: splash10-000i-2900000000-2132ea2de3c0db3e47fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0388 C4H5+ 1 53.0386 3.69
  65.0385 C5H5+ 1 65.0386 -0.43
  67.0542 C5H7+ 1 67.0542 -0.18
  77.0385 C6H5+ 1 77.0386 -0.37
  92.0494 C6H6N+ 1 92.0495 -0.49
  93.0573 C6H7N+ 1 93.0573 -0.42
  94.0651 C6H8N+ 1 94.0651 -0.26
  95.0491 C6H7O+ 1 95.0491 -0.29
  105.0447 C6H5N2+ 1 105.0447 -0.34
  120.0444 C7H6NO+ 1 120.0444 -0.07
  122.0965 C8H12N+ 1 122.0964 0.2
  138.0549 C7H8NO2+ 1 138.055 -0.54
  166.0863 C9H12NO2+ 1 166.0863 -0.03
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0388 362785.3 3
  65.0385 408980 3
  67.0542 160027.4 1
  77.0385 1189630.2 9
  92.0494 1160516.8 9
  93.0573 1017148 8
  94.0651 58986472 490
  95.0491 2178620.5 18
  105.0447 636989.8 5
  120.0444 58594304 486
  122.0965 275851.9 2
  138.0549 120243232 999
  166.0863 18732252 155
//