ACCESSION: MSBNK-LCSB-LU061204
RECORD_TITLE: Phenethyl anthranilate; LC-ESI-QFT; MS2; CE: 60; 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 9674
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9671
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 3768894.125
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$SPLASH: splash10-0a4i-2900000000-0dd941a49200befe06a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.14
  57.0699 C4H9+ 1 57.0699 1.08
  58.0652 C3H8N+ 1 58.0651 0.94
  65.0386 C5H5+ 1 65.0386 0.33
  72.0808 C4H10N+ 1 72.0808 0.39
  74.0964 C4H12N+ 1 74.0964 0.31
  77.0384 C6H5+ 1 77.0386 -2.21
  79.0543 C6H7+ 1 79.0542 0.66
  86.0965 C5H12N+ 1 86.0964 0.42
  91.0543 C7H7+ 1 91.0542 1.19
  92.0495 C6H6N+ 1 92.0495 0.56
  95.0491 C6H7O+ 1 95.0491 -0.38
  100.1122 C6H14N+ 1 100.1121 0.78
  103.0543 C8H7+ 1 103.0542 0.59
  104.0497 C7H6N+ 1 104.0495 2.33
  105.07 C8H9+ 1 105.0699 1.08
  106.0647 C7H8N+ 1 106.0651 -4.12
  107.0491 C7H7O+ 1 107.0491 -0.35
  118.0652 C8H8N+ 1 118.0651 0.76
  120.0445 C7H6NO+ 1 120.0444 0.57
  133.0522 C8H7NO+ 1 133.0522 0.26
  146.0601 C9H8NO+ 1 146.06 0.57
  178.0777 C14H10+ 1 178.0777 -0.29
  179.0858 C14H11+ 1 179.0855 1.26
  194.0967 C14H12N+ 1 194.0964 1.54
  196.1122 C14H14N+ 1 196.1121 0.4
  206.0966 C15H12N+ 1 206.0964 0.77
  224.1073 C15H14NO+ 1 224.107 1.48
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  53.0386 3408.6 6
  57.0699 36363.8 70
  58.0652 24113.5 47
  65.0386 1849.8 3
  72.0808 3882.7 7
  74.0964 16281.4 31
  77.0384 2768.5 5
  79.0543 61343.1 119
  86.0965 5124.4 9
  91.0543 46567.1 90
  92.0495 12598.4 24
  95.0491 9708 18
  100.1122 186119.7 363
  103.0543 37382.4 72
  104.0497 2149.2 4
  105.07 511972.4 999
  106.0647 2356.7 4
  107.0491 5426.7 10
  118.0652 20721.3 40
  120.0445 39592.6 77
  133.0522 6913.5 13
  146.0601 7447 14
  178.0777 4268.1 8
  179.0858 8371.3 16
  194.0967 4722.5 9
  196.1122 5787.4 11
  206.0966 69136.5 134
  224.1073 8986 17
//