ACCESSION: MSBNK-LCSB-LU056706
RECORD_TITLE: Benalaxyl; 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 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 9638
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9633
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 18.580 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 60555270.125
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$SPLASH: splash10-0006-9700000000-125692b97a92f1e83ba8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.66
  53.0386 C4H5+ 1 53.0386 1.01
  53.9975 C2NO+ 1 53.9974 0.71
  55.0542 C4H7+ 1 55.0542 0.31
  56.0495 C3H6N+ 1 56.0495 0.57
  57.0699 C4H9+ 1 57.0699 0.34
  58.0651 C3H8N+ 1 58.0651 0.15
  63.0229 C5H3+ 1 63.0229 -1.09
  65.0386 C5H5+ 1 65.0386 -0.26
  71.0855 C5H11+ 1 71.0855 0.17
  77.0386 C6H5+ 1 77.0386 0.26
  79.0542 C6H7+ 1 79.0542 -0.21
  91.0542 C7H7+ 1 91.0542 0.18
  93.07 C7H9+ 1 93.0699 1.21
  95.0492 C6H7O+ 1 95.0491 0.18
  103.0542 C8H7+ 1 103.0542 0.22
  104.0621 C8H8+ 1 104.0621 0.25
  105.0699 C8H9+ 1 105.0699 0.43
  106.0651 C7H8N+ 1 106.0651 0.2
  106.0775 C8H10+ 1 106.0777 -1.48
  107.073 C7H9N+ 1 107.073 0.02
  107.0855 C8H11+ 1 107.0855 0.07
  116.0621 C9H8+ 1 116.0621 0.15
  118.0651 C8H8N+ 1 118.0651 -0.08
  119.0856 C9H11+ 1 119.0855 0.89
  120.0808 C8H10N+ 1 120.0808 0.43
  121.0886 C8H11N+ 1 121.0886 0.09
  122.0965 C8H12N+ 1 122.0964 0.43
  123.0804 C8H11O+ 1 123.0804 -0.17
  129.0702 C10H9+ 1 129.0699 2.22
  131.073 C9H9N+ 1 131.073 0.15
  131.0856 C10H11+ 1 131.0855 0.83
  132.0808 C9H10N+ 1 132.0808 -0.06
  133.0886 C9H11N+ 1 133.0886 0.19
  134.0965 C9H12N+ 1 134.0964 0.44
  146.0963 C10H12N+ 1 146.0964 -0.54
  148.1121 C10H14N+ 1 148.1121 -0.08
  181.0886 C13H11N+ 2 181.0886 0.12
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  53.0022 80477.1 8
  53.0386 29762.9 3
  53.9975 13686 1
  55.0542 30930.1 3
  56.0495 11695.8 1
  57.0699 371042.1 41
  58.0651 610329.7 68
  63.0229 32068.3 3
  65.0386 966588.9 107
  71.0855 17656.8 1
  77.0386 20292.6 2
  79.0542 470761.1 52
  91.0542 8963535 999
  93.07 28310.7 3
  95.0492 120414 13
  103.0542 269339.4 30
  104.0621 24827.9 2
  105.0699 1147246.2 127
  106.0651 1693319.1 188
  106.0775 93097.4 10
  107.073 142634.6 15
  107.0855 45188 5
  116.0621 45060.1 5
  118.0651 409265.2 45
  119.0856 110067.8 12
  120.0808 792739.9 88
  121.0886 2128532.8 237
  122.0965 33578.7 3
  123.0804 26341.2 2
  129.0702 32709.7 3
  131.073 26297.7 2
  131.0856 105240.9 11
  132.0808 219503.8 24
  133.0886 640138.4 71
  134.0965 12360 1
  146.0963 45569.4 5
  148.1121 1724285.8 192
  181.0886 18708 2
//