ACCESSION: MSBNK-LCSB-LU056703
RECORD_TITLE: Benalaxyl; LC-ESI-QFT; MS2; CE: 45; 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 9740
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9738
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 50780728.75
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$SPLASH: splash10-0005-4900000000-5d903be5eed970723610
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.53
  58.0651 C3H8N+ 1 58.0651 0.41
  65.0384 C5H5+ 1 65.0386 -2.01
  71.0854 C5H11+ 1 71.0855 -1.12
  85.101 C6H13+ 1 85.1012 -1.88
  91.0542 C7H7+ 1 91.0542 -0.32
  105.0698 C8H9+ 1 105.0699 -0.3
  106.0651 C7H8N+ 1 106.0651 -0.38
  118.0648 C8H8N+ 1 118.0651 -2.47
  120.0807 C8H10N+ 1 120.0808 -0.46
  121.0886 C8H11N+ 1 121.0886 -0.29
  122.0963 C8H12N+ 1 122.0964 -0.75
  131.0853 C10H11+ 1 131.0855 -1.73
  133.0886 C9H11N+ 1 133.0886 -0.04
  148.112 C10H14N+ 1 148.1121 -0.7
  208.1331 C12H18NO2+ 1 208.1332 -0.48
  211.1351 C15H17N+ 2 211.1356 -2.15
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.0698 150771 15
  58.0651 70617.5 7
  65.0384 51472.4 5
  71.0854 71201.7 7
  85.101 40774.5 4
  91.0542 6257578.5 662
  105.0698 18475.8 1
  106.0651 27890.5 2
  118.0648 15835.8 1
  120.0807 30161.1 3
  121.0886 3659903.2 387
  122.0963 245518.8 25
  131.0853 10445.9 1
  133.0886 20713.2 2
  148.112 9435975 999
  208.1331 605291.4 64
  211.1351 10149.8 1
//