ACCESSION: MSBNK-Eawag-EQ338404
RECORD_TITLE: 3-[(4-chlorobenzoyl)amino]propanoic acid; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3384

CH$NAME: 3-[(4-chlorobenzoyl)amino]propanoic acid
CH$NAME: N-(4-Chlorobenzoyl)-Beta-alanine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₀ClNO₃
CH$EXACT_MASS: 227.03492
CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl
CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14)
CH$LINK: PUBCHEM CID:1235725
CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1038460
CH$LINK: COMPTOX DTXSID80891493

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 228.0421
MS$FOCUSED_ION: PRECURSOR_M/Z 228.0422
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-000i-0900000000-bd9166c0d35ca14017e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0149 C4H2+ 1 50.0151 -3.23
  51.0229 C4H3+ 1 51.0229 -1.3
  55.0179 C3H3O+ 1 55.0178 0.34
  72.0444 C3H6NO+ 1 72.0444 -0.42
  73.0284 C3H5O2+ 1 73.0284 -0.76
  75.0226 C6H3+ 1 75.0229 -4.09
  79.0179 C5H3O+ 1 79.0178 0.62
  86.9996 C4H4Cl+ 1 86.9996 0.07
  93.0335 C6H5O+ 2 93.0335 0.31
  110.9995 C6H4Cl+ 1 110.9996 -1.12
  111.044 C6H7O2+ 2 111.0441 -0.14
  129.0102 C6H6ClO+ 1 129.0102 -0.15
  138.9945 C7H4ClO+ 1 138.9945 -0.06
  139.0054 C9HNO+ 1 139.0053 1.33
  156.021 C7H7ClNO+ 2 156.0211 -0.69
  168.021 C8H7ClNO+ 1 168.0211 -0.23
  182.037 C9H9ClNO+ 1 182.0367 1.66
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.0149 509904.3 2
  51.0229 336428 1
  55.0179 1525285.5 6
  72.0444 2521279.8 11
  73.0284 377944.1 1
  75.0226 637870.4 2
  79.0179 232106 1
  86.9996 2024983.2 9
  93.0335 838892.1 3
  110.9995 1491595.4 6
  111.044 385882.1 1
  129.0102 7164140 31
  138.9945 224520336 999
  139.0054 23866578 106
  156.021 1578745.4 7
  168.021 420722.1 1
  182.037 275504.6 1
//