ACCESSION: MSBNK-LCSB-LU056705
RECORD_TITLE: Benalaxyl; 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 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 9677
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9675
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 18.580 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 59205996.34375
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$SPLASH: splash10-0007-8900000000-5703198a31b39a89eadc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.23
  53.0386 C4H5+ 1 53.0386 1.15
  53.9975 C2NO+ 1 53.9974 0.57
  55.0542 C4H7+ 1 55.0542 0.03
  57.0699 C4H9+ 1 57.0699 -0.13
  58.0651 C3H8N+ 1 58.0651 -0.38
  63.0229 C5H3+ 1 63.0229 -0.19
  65.0385 C5H5+ 1 65.0386 -0.84
  67.9892 C3O2+ 1 67.9893 -1.73
  71.0854 C5H11+ 1 71.0855 -1.33
  77.0386 C6H5+ 1 77.0386 0.66
  79.0541 C6H7+ 1 79.0542 -1.17
  85.1011 C6H13+ 1 85.1012 -0.44
  91.0542 C7H7+ 1 91.0542 -0.32
  93.0699 C7H9+ 1 93.0699 0.63
  95.0491 C6H7O+ 1 95.0491 -0.62
  103.0542 C8H7+ 1 103.0542 -0.01
  104.0622 C8H8+ 1 104.0621 0.98
  105.0699 C8H9+ 1 105.0699 -0.01
  106.0651 C7H8N+ 1 106.0651 -0.3
  106.0776 C8H10+ 1 106.0777 -0.91
  107.0729 C7H9N+ 1 107.073 -0.26
  107.0854 C8H11+ 1 107.0855 -1
  108.0806 C7H10N+ 1 108.0808 -1.5
  116.0622 C9H8+ 1 116.0621 1.53
  118.0651 C8H8N+ 1 118.0651 -0.53
  119.0855 C9H11+ 1 119.0855 0.06
  120.0808 C8H10N+ 1 120.0808 -0.01
  121.0886 C8H11N+ 1 121.0886 -0.36
  122.0964 C8H12N+ 1 122.0964 0.12
  123.0804 C8H11O+ 1 123.0804 -0.3
  129.0696 C10H9+ 1 129.0699 -1.8
  131.0732 C9H9N+ 1 131.073 2.01
  131.0855 C10H11+ 1 131.0855 -0.45
  132.0807 C9H10N+ 1 132.0808 -0.41
  133.0885 C9H11N+ 1 133.0886 -0.5
  134.0964 C9H12N+ 1 134.0964 0.1
  146.0965 C10H12N+ 1 146.0964 0.3
  148.112 C10H14N+ 1 148.1121 -0.59
  181.0874 C13H11N+ 2 181.0886 -6.71
  196.1122 C14H14N+ 2 196.1121 0.4
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  53.0022 81965.3 10
  53.0386 16096.3 1
  53.9975 9552.4 1
  55.0542 34464.1 4
  57.0699 689875.3 85
  58.0651 753763.1 93
  63.0229 14657.9 1
  65.0385 377351.7 46
  67.9892 10559.1 1
  71.0854 69133.1 8
  77.0386 9122.7 1
  79.0541 116819.8 14
  85.1011 28678.5 3
  91.0542 8087412.5 999
  93.0699 15003.5 1
  95.0491 24269.6 2
  103.0542 77992.2 9
  104.0622 9771.2 1
  105.0699 532357.2 65
  106.0651 774302.4 95
  106.0776 48025.2 5
  107.0729 92761.9 11
  107.0854 43758.3 5
  108.0806 9451.4 1
  116.0622 29702.8 3
  118.0651 212363.8 26
  119.0855 93030 11
  120.0808 340219.3 42
  121.0886 3403511.5 420
  122.0964 99559.3 12
  123.0804 16845.9 2
  129.0696 28250.3 3
  131.0732 13875 1
  131.0855 112798.8 13
  132.0807 89754.7 11
  133.0885 502767.6 62
  134.0964 8784.6 1
  146.0965 52972.8 6
  148.112 4091699.2 505
  181.0874 8654.9 1
  196.1122 21450.1 2
//