ACCESSION: MSBNK-Eawag-EQ338407
RECORD_TITLE: 3-[(4-chlorobenzoyl)amino]propanoic acid; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-004r-6900000000-47b199c8e8c5986a1ba2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 -0.13
53.0022 C3HO+ 1 53.0022 0.36
55.0179 C3H3O+ 1 55.0178 0.16
60.9839 C2H2Cl+ 1 60.984 -0.4
61.0072 C5H+ 1 61.0073 -1.91
62.9632 CClO+ 1 62.9632 -0.46
65.0386 C5H5+ 1 65.0386 -0.25
72.0443 C3H6NO+ 1 72.0444 -0.56
73.0284 C3H5O2+ 1 73.0284 -0.35
74.0151 C6H2+ 1 74.0151 -0.43
75.0229 C6H3+ 1 75.0229 -0.75
76.0306 C6H4+ 1 76.0308 -1.34
77.0386 C6H5+ 1 77.0386 0.04
79.0178 C5H3O+ 1 79.0178 -0.27
80.0256 C5H4O+ 1 80.0257 -0.33
84.9839 C4H2Cl+ 1 84.984 -0.17
86.9996 C4H4Cl+ 1 86.9996 0.07
88.9787 C3H2ClO+ 1 88.9789 -1.56
93.0335 C6H5O+ 2 93.0335 0.31
94.0413 C6H6O+ 2 94.0413 0.25
98.0363 C5H6O2+ 2 98.0362 0.3
110.9996 C6H4Cl+ 1 110.9996 -0.13
111.044 C6H7O2+ 2 111.0441 -0.14
114.9946 C5H4ClO+ 1 114.9945 0.36
121.0396 C6H5N2O+ 2 121.0396 -0.08
128.002 C6H5ClO+ 1 128.0023 -2.92
129.0102 C6H6ClO+ 1 129.0102 -0.15
138.9947 C7H4ClO+ 1 138.9945 0.94
139.0057 C9HNO+ 1 139.0053 3.2
140.0028 C7H5ClO+ 1 140.0023 3.12
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
50.0151 1770923.9 24
51.0229 1321512.6 18
53.0022 3931925.8 53
55.0179 2529464 34
60.9839 175166.2 2
61.0072 73498.8 1
62.9632 132184.8 1
65.0386 1125183.1 15
72.0443 338597.3 4
73.0284 172223.2 2
74.0151 4977864 68
75.0229 61620612 842
76.0306 691957.8 9
77.0386 129260.6 1
79.0178 1094385 14
80.0256 620994.1 8
84.9839 4361873.5 59
86.9996 8771567 119
88.9787 74868.4 1
93.0335 2897563.2 39
94.0413 1066100.8 14
98.0363 120401.1 1
110.9996 14872319 203
111.044 1658647.4 22
114.9946 851420.4 11
121.0396 578357.6 7
128.002 254456.4 3
129.0102 34241148 468
138.9947 10868933 148
139.0057 73054768 999
140.0028 573612.9 7
//
