MassBank Record: SM827301



 Benzocaine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM827301
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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8273

CH$NAME: Benzocaine CH$NAME: Ethyl-p-aminobenzoate 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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 7.762 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 166.086 MS$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$SPLASH: splash10-000i-2900000000-89639c79865df34d7081 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0388 C4H5+ 1 53.0386 3.41 65.0388 C5H5+ 1 65.0386 3.21 77.0386 C6H5+ 1 77.0386 -0.08 92.0494 C6H6N+ 1 92.0495 -0.82 93.0572 C6H7N+ 1 93.0573 -0.83 94.0651 C6H8N+ 1 94.0651 -0.59 95.0491 C6H7O+ 1 95.0491 -0.61 105.0446 C6H5N2+ 1 105.0447 -0.99 120.0443 C7H6NO+ 1 120.0444 -0.51 122.0962 C8H12N+ 1 122.0964 -1.55 138.0548 C7H8NO2+ 1 138.055 -0.88 166.0862 C9H12NO2+ 1 166.0863 -0.3 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 53.0388 275292.8 2 65.0388 265793.8 2 77.0386 884384.3 9 92.0494 888958.3 9 93.0572 746446.1 7 94.0651 45617136 467 95.0491 1462698 14 105.0446 519428.9 5 120.0443 46175100 473 122.0962 290315.3 2 138.0548 97499832 999 166.0862 15881942 162 //