ACCESSION: MSBNK-Eawag-EQ338403
RECORD_TITLE: 3-[(4-chlorobenzoyl)amino]propanoic acid; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-000i-0900000000-59dbe69ef23e5bcfcfc7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.2
  72.0444 C3H6NO+ 1 72.0444 -0.42
  86.9995 C4H4Cl+ 1 86.9996 -0.62
  110.9994 C6H4Cl+ 1 110.9996 -1.66
  129.01 C6H6ClO+ 1 129.0102 -1.08
  138.9945 C7H4ClO+ 1 138.9945 -0.35
  156.021 C7H7ClNO+ 2 156.0211 -0.63
  168.0211 C8H7ClNO+ 1 168.0211 -0.05
  182.0366 C9H9ClNO+ 1 182.0367 -0.81
  210.0317 C10H9ClNO2+ 1 210.0316 0.13
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  55.0178 737108.8 2
  72.0444 4630500.5 18
  86.9995 300261.4 1
  110.9994 1075832 4
  129.01 922692.4 3
  138.9945 246435120 999
  156.021 1934997.6 7
  168.0211 7222248.5 29
  182.0366 492581.3 1
  210.0317 3061642.2 12
//