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MassBank Record: MSBNK-Eawag-EQ338409

3-[(4-chlorobenzoyl)amino]propanoic acid; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+

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

ACCESSION: MSBNK-Eawag-EQ338409
RECORD_TITLE: 3-[(4-chlorobenzoyl)amino]propanoic acid; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-00b9-9000000000-f19a76210acdfc9a4b0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.57
  51.023 C4H3+ 1 51.0229 0.46
  53.0022 C3HO+ 1 53.0022 0.55
  55.0179 C3H3O+ 1 55.0178 0.16
  60.9839 C2H2Cl+ 1 60.984 -0.23
  61.0072 C5H+ 1 61.0073 -0.6
  63.023 C5H3+ 1 63.0229 1.17
  65.0021 C4HO+ 1 65.0022 -0.79
  65.0386 C5H5+ 1 65.0386 -0.1
  66.01 C4H2O+ 1 66.01 -0.24
  72.9839 C3H2Cl+ 1 72.984 -0.06
  73.0072 C6H+ 1 73.0073 -1.18
  74.0151 C6H2+ 1 74.0151 -0.29
  75.0229 C6H3+ 1 75.0229 -0.89
  76.0307 C6H4+ 1 76.0308 -1.2
  84.9839 C4H2Cl+ 1 84.984 -0.17
  86.9996 C4H4Cl+ 1 86.9996 -0.28
  89.0022 C6HO+ 1 89.0022 -0.46
  93.0334 C6H5O+ 1 93.0335 -1.41
  110.9996 C6H4Cl+ 1 110.9996 -0.04
  111.0441 C6H7O2+ 2 111.0441 0.4
  129.0102 C6H6ClO+ 1 129.0102 -0.07
  139.0057 C9HNO+ 1 139.0053 3.42
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  50.0151 3708898.8 39
  51.023 1032813.3 11
  53.0022 1795390 19
  55.0179 776857.8 8
  60.9839 904945.4 9
  61.0072 280303.7 2
  63.023 271344.8 2
  65.0021 526122.4 5
  65.0386 704960.3 7
  66.01 136054.3 1
  72.9839 156225.3 1
  73.0072 187252.1 1
  74.0151 50498260 538
  75.0229 93727520 999
  76.0307 3303295.5 35
  84.9839 13591163 144
  86.9996 662349.5 7
  89.0022 383575.4 4
  93.0334 213009.4 2
  110.9996 3048723.2 32
  111.0441 209853.4 2
  129.0102 2982126.5 31
  139.0057 5701059 60
//

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