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MassBank Record: MSBNK-Eawag-EQ338405

3-[(4-chlorobenzoyl)amino]propanoic acid; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ338405
RECORD_TITLE: 3-[(4-chlorobenzoyl)amino]propanoic acid; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-000i-0900000000-3145078ac079642df047
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -1.03
  51.0229 C4H3+ 1 51.0229 -0.13
  53.0021 C3HO+ 1 53.0022 -1.53
  55.0178 C3H3O+ 1 55.0178 -0.02
  72.0443 C3H6NO+ 1 72.0444 -0.7
  73.0284 C3H5O2+ 1 73.0284 -0.49
  75.0228 C6H3+ 1 75.0229 -1.55
  79.0178 C5H3O+ 1 79.0178 -0.65
  80.0256 C5H4O+ 1 80.0257 -0.7
  86.9996 C4H4Cl+ 1 86.9996 -0.05
  93.0335 C6H5O+ 2 93.0335 0.31
  94.0413 C6H6O+ 1 94.0413 -0.17
  110.9995 C6H4Cl+ 1 110.9996 -0.67
  111.044 C6H7O2+ 2 111.0441 -0.41
  113.0152 C6H6Cl+ 1 113.0153 -0.04
  114.9945 C5H4ClO+ 1 114.9945 -0.08
  121.0397 C6H5N2O+ 2 121.0396 0.5
  129.0101 C6H6ClO+ 1 129.0102 -0.3
  138.0108 C7H5ClN+ 1 138.0105 2.01
  138.9945 C7H4ClO+ 1 138.9945 0.15
  139.0055 C9HNO+ 1 139.0053 1.69
  140.0028 C7H5ClO+ 1 140.0023 3.04
  156.021 C7H7ClNO+ 2 156.0211 -0.5
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  50.0151 960635.7 5
  51.0229 773389.8 4
  53.0021 297698.1 1
  55.0178 2115048.5 12
  72.0443 1752731.8 10
  73.0284 369313.3 2
  75.0228 2244604.8 13
  79.0178 921805.6 5
  80.0256 449829.6 2
  86.9996 6347111 38
  93.0335 2319142 14
  94.0413 872470.2 5
  110.9995 3465913 21
  111.044 1086965.1 6
  113.0152 206178.5 1
  114.9945 735652.5 4
  121.0397 360640.7 2
  129.0101 23579670 144
  138.0108 226570.3 1
  138.9945 162990688 999
  139.0055 64875160 397
  140.0028 455624.5 2
  156.021 786432.9 4
//

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