ACCESSION: MSBNK-Eawag-EQ338408
RECORD_TITLE: 3-[(4-chlorobenzoyl)amino]propanoic acid; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-004i-9300000000-d5abb12aabe268cc62ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 0.07
53.0022 C3HO+ 1 53.0022 0.36
55.0179 C3H3O+ 1 55.0178 0.16
60.9839 C2H2Cl+ 1 60.984 -0.72
65.0022 C4HO+ 1 65.0022 0.14
65.0386 C5H5+ 1 65.0386 0.05
73.0071 C6H+ 1 73.0073 -2.83
74.0151 C6H2+ 1 74.0151 -0.16
75.0229 C6H3+ 1 75.0229 -0.89
76.0306 C6H4+ 1 76.0308 -1.34
79.0178 C5H3O+ 1 79.0178 -0.14
80.0257 C5H4O+ 1 80.0257 0.8
84.9839 C4H2Cl+ 1 84.984 -0.05
86.9996 C4H4Cl+ 1 86.9996 0.07
89.0023 C6HO+ 2 89.0022 0.77
93.0336 C6H5O+ 2 93.0335 0.63
94.0414 C6H6O+ 2 94.0413 0.57
110.9996 C6H4Cl+ 1 110.9996 -0.04
111.044 C6H7O2+ 2 111.0441 -0.32
114.9946 C5H4ClO+ 1 114.9945 0.53
121.0397 C6H5N2O+ 2 121.0396 0.92
129.0102 C6H6ClO+ 1 129.0102 -0.07
139.0058 C9HNO+ 1 139.0053 3.56
140.0026 C7H5ClO+ 1 140.0023 2.04
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
50.0151 1827055.4 15
51.0229 880517.1 7
53.0022 4221709 35
55.0179 1612612.2 13
60.9839 630209.2 5
65.0022 205509.3 1
65.0386 1170514 9
73.0071 158980.3 1
74.0151 24657538 207
75.0229 118636944 999
76.0306 2615636 22
79.0178 433908.3 3
80.0257 306993.2 2
84.9839 12430523 104
86.9996 3796801.8 31
89.0023 161683.6 1
93.0336 1371227.1 11
94.0414 405204.2 3
110.9996 11633378 97
111.044 767231.7 6
114.9946 464899.4 3
121.0397 243749.1 2
129.0102 14809015 124
139.0058 31080968 261
140.0026 205118.2 1
//