ACCESSION: MSBNK-LCSB-LU061206
RECORD_TITLE: Phenethyl anthranilate; LC-ESI-QFT; MS2; CE: 90; 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 9653
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9651
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 13691852.65625
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$SPLASH: splash10-0pb9-9800000000-0e8189dbb9c63fbada8e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.72
  53.0023 C3HO+ 1 53.0022 1.46
  53.0386 C4H5+ 1 53.0386 1.01
  57.0699 C4H9+ 1 57.0699 0.81
  58.0652 C3H8N+ 1 58.0651 0.67
  65.0386 C5H5+ 1 65.0386 0.33
  72.0807 C4H10N+ 1 72.0808 -0.78
  74.0964 C4H12N+ 1 74.0964 -0.2
  77.0386 C6H5+ 1 77.0386 0.36
  79.0543 C6H7+ 1 79.0542 0.47
  80.0495 C5H6N+ 1 80.0495 0.17
  81.0336 C5H5O+ 1 81.0335 0.97
  86.0965 C5H12N+ 1 86.0964 1.22
  91.0543 C7H7+ 1 91.0542 0.77
  92.0495 C6H6N+ 1 92.0495 0.65
  94.0414 C6H6O+ 1 94.0413 0.41
  95.0492 C6H7O+ 1 95.0491 0.59
  100.1121 C6H14N+ 1 100.1121 0.55
  103.0543 C8H7+ 1 103.0542 0.73
  104.0495 C7H6N+ 1 104.0495 0.42
  105.07 C8H9+ 1 105.0699 0.86
  106.0653 C7H8N+ 1 106.0651 1.42
  118.0652 C8H8N+ 1 118.0651 0.24
  120.0445 C7H6NO+ 1 120.0444 0.63
  128.0495 C9H6N+ 1 128.0495 0.56
  132.0445 C8H6NO+ 1 132.0444 1.05
  133.0527 C8H7NO+ 1 133.0522 3.58
  146.06 C9H8NO+ 1 146.06 -0.27
  178.0778 C14H10+ 1 178.0777 0.4
  180.0808 C13H10N+ 1 180.0808 0.36
  204.0806 C15H10N+ 1 204.0808 -0.62
  205.0882 C15H11N+ 1 205.0886 -1.86
  206.0967 C15H12N+ 1 206.0964 1.44
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  51.023 8643.7 23
  53.0023 5181 14
  53.0386 43300.4 117
  57.0699 49081.8 133
  58.0652 225299.5 610
  65.0386 33904.9 91
  72.0807 7797.6 21
  74.0964 4359.1 11
  77.0386 17112.6 46
  79.0543 256720.3 695
  80.0495 2951 7
  81.0336 3686.4 9
  86.0965 3068.4 8
  91.0543 116354.5 315
  92.0495 47842.5 129
  94.0414 6732.3 18
  95.0492 124148.7 336
  100.1121 262209 710
  103.0543 167752 454
  104.0495 17727.8 48
  105.07 368649.4 999
  106.0653 3472.6 9
  118.0652 19663.5 53
  120.0445 18027.3 48
  128.0495 24131.9 65
  132.0445 4164.4 11
  133.0527 3175.3 8
  146.06 6912.5 18
  178.0778 22721.5 61
  180.0808 4110.9 11
  204.0806 8505.6 23
  205.0882 2637.8 7
  206.0967 42220.4 114
//