ACCESSION: MSBNK-Eawag-EQ01154607
RECORD_TITLE: Methyl anthranilate; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11546

CH$NAME: Methyl anthranilate
CH$NAME: methyl 2-aminobenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₉NO₂
CH$EXACT_MASS: 151.0633285
CH$SMILES: COC(=O)C1=CC=CC=C1N
CH$IUPAC: InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3
CH$LINK: CHEBI 73244
CH$LINK: PUBCHEM CID:8635
CH$LINK: INCHIKEY VAMXMNNIEUEQDV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13858096

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-176
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.714 min

MS$FOCUSED_ION: BASE_PEAK 120.0442
MS$FOCUSED_ION: PRECURSOR_M/Z 152.0706
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 3.15.1

PK$SPLASH: splash10-014l-9000000000-61ff87d32f8a767ec029
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.92
  66.0338 C4H4N+ 1 66.0338 -0.79
  90.0341 C6H4N+ 1 90.0338 3
  92.0494 C6H6N+ 1 92.0495 -0.83
  110.0602 C6H8NO+ 1 110.06 1.43
  120.0443 C7H6NO+ 1 120.0444 -0.37
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  65.0385 128374848 999
  66.0338 2184066 16
  90.0341 296098 2
  92.0494 78407656 610
  110.0602 1062312.2 8
  120.0443 10792153 83
//