ACCESSION: MSBNK-LCSB-LU061203
RECORD_TITLE: Phenethyl anthranilate; LC-ESI-QFT; MS2; CE: 45; 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 9747
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9744
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 10700221.10938
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$SPLASH: splash10-0a4i-0910000000-fdf0a7910291c3dea898
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.33
  79.0542 C6H7+ 1 79.0542 -0.4
  91.0542 C7H7+ 1 91.0542 -0.23
  92.0494 C6H6N+ 1 92.0495 -0.43
  95.0491 C6H7O+ 1 95.0491 -0.38
  100.112 C6H14N+ 1 100.1121 -0.82
  103.0542 C8H7+ 1 103.0542 0.22
  105.0699 C8H9+ 1 105.0699 0.07
  106.0651 C7H8N+ 1 106.0651 -0.59
  107.0491 C7H7O+ 1 107.0491 -0.57
  118.0651 C8H8N+ 1 118.0651 -0.6
  120.0444 C7H6NO+ 1 120.0444 -0.2
  133.0523 C8H7NO+ 1 133.0522 0.49
  146.0599 C9H8NO+ 1 146.06 -0.69
  178.0775 C14H10+ 1 178.0777 -0.89
  179.0856 C14H11+ 1 179.0855 0.16
  194.0966 C14H12N+ 1 194.0964 0.83
  196.112 C14H14N+ 1 196.1121 -0.3
  206.0964 C15H12N+ 1 206.0964 0.1
  224.107 C15H14NO+ 1 224.107 0.05
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.0699 9328.7 9
  79.0542 31822.3 32
  91.0542 49271.3 50
  92.0494 4816 4
  95.0491 4122.2 4
  100.112 19565.4 19
  103.0542 18306.5 18
  105.0699 977562.9 999
  106.0651 4387.1 4
  107.0491 20823.6 21
  118.0651 44047.2 45
  120.0444 87008.9 88
  133.0523 4062.4 4
  146.0599 15613 15
  178.0775 4989.3 5
  179.0856 6224.1 6
  194.0966 7026.8 7
  196.112 21644.6 22
  206.0964 147136.8 150
  224.107 57261.4 58
//