ACCESSION: MSBNK-Eawag-EQ338401
RECORD_TITLE: 3-[(4-chlorobenzoyl)amino]propanoic acid; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-03dr-0690000000-a8e7d5abaf8becde07fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.71
  72.0443 C3H6NO+ 1 72.0444 -0.56
  75.0227 C6H3+ 1 75.0229 -2.75
  90.0549 C3H8NO2+ 1 90.055 -0.28
  110.9991 C6H4Cl+ 1 110.9996 -4.54
  138.9945 C7H4ClO+ 1 138.9945 -0.35
  156.0211 C7H7ClNO+ 2 156.0211 0.27
  168.0211 C8H7ClNO+ 1 168.0211 0.01
  182.0366 C9H9ClNO+ 1 182.0367 -0.87
  186.0317 C8H9ClNO2+ 1 186.0316 0.36
  210.0316 C10H9ClNO2+ 1 210.0316 -0.11
  228.0422 C10H11ClNO3+ 1 228.0422 -0.03
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0179 361145.7 2
  72.0443 12977228 100
  75.0227 225724.9 1
  90.0549 133108.8 1
  110.9991 638426.7 4
  138.9945 95260680 735
  156.0211 221011.1 1
  168.0211 23859686 184
  182.0366 321303.5 2
  186.0317 244195.1 1
  210.0316 129389416 999
  228.0422 26342306 203
//