ACCESSION: MSBNK-LCSB-LU056704
RECORD_TITLE: Benalaxyl; 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 567
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 9703
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9701
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Benalaxyl
CH$NAME: methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H23NO3
CH$EXACT_MASS: 325.1678
CH$SMILES: COC(=O)C(C)N(C(=O)CC1=CC=CC=C1)C1=C(C)C=CC=C1C
CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3
CH$LINK: CAS
98243-83-5
CH$LINK: CHEBI
82777
CH$LINK: KEGG
C10929
CH$LINK: PUBCHEM
CID:51369
CH$LINK: INCHIKEY
CJPQIRJHIZUAQP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
46525
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.580 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 326.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 56452237.03125
MS$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$SPLASH: splash10-006y-6900000000-d66c53648073c4432b8c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.46
57.0699 C4H9+ 1 57.0699 0.54
58.0651 C3H8N+ 1 58.0651 0.15
63.0229 C5H3+ 1 63.0229 0.24
65.0386 C5H5+ 1 65.0386 -0.02
71.0855 C5H11+ 1 71.0855 -0.47
77.0386 C6H5+ 1 77.0386 -0.04
79.0543 C6H7+ 1 79.0542 0.57
85.1013 C6H13+ 1 85.1012 1.17
91.0543 C7H7+ 1 91.0542 0.35
103.0542 C8H7+ 1 103.0542 0.22
105.0699 C8H9+ 1 105.0699 0.5
106.0651 C7H8N+ 1 106.0651 -0.09
107.0729 C7H9N+ 1 107.073 -0.19
107.0856 C8H11+ 1 107.0855 1.06
118.0651 C8H8N+ 1 118.0651 0.05
119.0855 C9H11+ 1 119.0855 -0.45
120.0808 C8H10N+ 1 120.0808 0.18
121.0886 C8H11N+ 1 121.0886 0.27
122.0964 C8H12N+ 1 122.0964 0.12
131.0856 C10H11+ 1 131.0855 0.36
132.0807 C9H10N+ 1 132.0808 -0.75
133.0886 C9H11N+ 1 133.0886 0.31
146.0964 C10H12N+ 1 146.0964 0.09
148.1121 C10H14N+ 1 148.1121 -0.08
196.1124 C14H14N+ 1 196.1121 1.57
208.1334 C12H18NO2+ 1 208.1332 1.06
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
53.0023 22344.9 2
57.0699 334749.2 41
58.0651 237051.1 29
63.0229 9640.4 1
65.0386 160629.2 19
71.0855 76038.7 9
77.0386 10956.3 1
79.0543 23170.6 2
85.1013 39809.1 4
91.0543 8068746 999
103.0542 16814.6 2
105.0699 127363.8 15
106.0651 196001.4 24
107.0729 52782.9 6
107.0856 14306.6 1
118.0651 55543.4 6
119.0855 54663.5 6
120.0808 97216.5 12
121.0886 4423588.5 547
122.0964 227566.4 28
131.0856 74867.9 9
132.0807 13573.4 1
133.0886 176789.9 21
146.0964 31472.5 3
148.1121 7374412 913
196.1124 16061.5 1
208.1334 26878.4 3
//
