ACCESSION: MSBNK-LCSB-LU061205
RECORD_TITLE: Phenethyl anthranilate; LC-ESI-QFT; MS2; CE: 75; 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 9685
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9681
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 12509137.40625
MS$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$SPLASH: splash10-0pb9-4900000000-dc62ad96d2ca61d7c9d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.04
53.0022 C3HO+ 1 53.0022 0.02
53.0386 C4H5+ 1 53.0386 0.36
57.0699 C4H9+ 1 57.0699 0.07
58.0651 C3H8N+ 1 58.0651 0.02
65.0386 C5H5+ 1 65.0386 0.21
72.0807 C4H10N+ 1 72.0808 -0.57
74.0963 C4H12N+ 1 74.0964 -1.13
77.0384 C6H5+ 1 77.0386 -2.02
79.0542 C6H7+ 1 79.0542 -0.21
80.0494 C5H6N+ 1 80.0495 -0.4
81.0336 C5H5O+ 1 81.0335 1.35
86.0964 C5H12N+ 1 86.0964 -0.55
91.0543 C7H7+ 1 91.0542 0.27
92.0495 C6H6N+ 1 92.0495 -0.02
94.0412 C6H6O+ 1 94.0413 -1.29
95.0491 C6H7O+ 1 95.0491 -0.06
100.1121 C6H14N+ 1 100.1121 -0.06
103.0542 C8H7+ 1 103.0542 -0.01
104.0494 C7H6N+ 1 104.0495 -0.38
105.0699 C8H9+ 1 105.0699 0.21
106.0651 C7H8N+ 1 106.0651 -0.38
107.0491 C7H7O+ 1 107.0491 -0.42
118.0651 C8H8N+ 1 118.0651 -0.15
120.0444 C7H6NO+ 1 120.0444 0.19
128.0495 C9H6N+ 1 128.0495 -0.15
132.0443 C8H6NO+ 1 132.0444 -0.69
133.0521 C8H7NO+ 1 133.0522 -0.77
146.0601 C9H8NO+ 1 146.06 0.25
178.0779 C14H10+ 1 178.0777 1.08
179.0855 C14H11+ 1 179.0855 -0.01
180.0809 C13H10N+ 1 180.0808 0.95
194.0968 C14H12N+ 1 194.0964 1.77
204.0805 C15H10N+ 1 204.0808 -1.29
205.0882 C15H11N+ 1 205.0886 -2.08
206.0965 C15H12N+ 1 206.0964 0.55
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
51.023 3324.5 4
53.0022 2311.4 2
53.0386 25381.7 31
57.0699 38625.9 47
58.0651 124385.5 154
65.0386 18009 22
72.0807 9062.4 11
74.0963 13965.5 17
77.0384 11775.5 14
79.0542 249485 309
80.0494 8736.3 10
81.0336 2597.7 3
86.0964 5440.1 6
91.0543 118656.1 147
92.0495 55665.3 69
94.0412 3235.1 4
95.0491 73010.3 90
100.1121 351532.2 436
103.0542 172126 213
104.0494 14892.5 18
105.0699 804456.4 999
106.0651 7542.9 9
107.0491 3628.7 4
118.0651 35661.6 44
120.0444 48949.9 60
128.0495 17398.9 21
132.0443 5940.7 7
133.0521 7669 9
146.0601 15481.6 19
178.0779 11955.6 14
179.0855 7487.1 9
180.0809 3532.6 4
194.0968 4669.1 5
204.0805 6596.5 8
205.0882 2497.9 3
206.0965 102041.5 126
//
