ACCESSION: MSBNK-LCSB-LU061202
RECORD_TITLE: Phenethyl anthranilate; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 612
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9717
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9715
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Phenethyl anthranilate
CH$NAME: 2-phenylethyl 2-aminobenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₅NO₂
CH$EXACT_MASS: 241.1103
CH$SMILES: NC1=CC=CC=C1C(=O)OCCC1=CC=CC=C1
CH$IUPAC: InChI=1S/C15H15NO2/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11,16H2
CH$LINK: CAS 133-18-6
CH$LINK: PUBCHEM CID:8615
CH$LINK: INCHIKEY PXWNBAGCFUDYBE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8296

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.603 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 242.1176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4375429.875
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 2.99.2

PK$SPLASH: splash10-0a4i-0920000000-8f8512c57dc79d4ba757
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.01
  91.0542 C7H7+ 1 91.0542 -0.23
  103.0545 C8H7+ 1 103.0542 2.44
  105.0699 C8H9+ 1 105.0699 -0.08
  107.0492 C7H7O+ 1 107.0491 0.29
  118.0651 C8H8N+ 1 118.0651 0.05
  120.0444 C7H6NO+ 1 120.0444 0.12
  146.06 C9H8NO+ 1 146.06 -0.58
  194.0962 C14H12N+ 1 194.0964 -1.06
  196.1122 C14H14N+ 1 196.1121 0.71
  206.0964 C15H12N+ 1 206.0964 -0.27
  224.1069 C15H14NO+ 1 224.107 -0.22
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  79.0542 3018.6 6
  91.0542 5777.9 13
  103.0545 2148.7 4
  105.0699 440163.2 999
  107.0492 3420.3 7
  118.0651 15078.2 34
  120.0444 67271 152
  146.06 6282.7 14
  194.0962 3079 6
  196.1122 9225.8 20
  206.0964 44185.8 100
  224.1069 118509.6 268
//