ACCESSION: MSBNK-Eawag-EQ323301
RECORD_TITLE: CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid; LC-ESI-QFT; MS2; CE: 15; 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 3233
CH$NAME: CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid
CH$NAME: N-(2,6-Dimethylphenyl)-N-(methoxyacetyl)-L-alanine
CH$NAME: (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H19NO4
CH$EXACT_MASS: 265.13141
CH$SMILES: Cc1cccc(c1N([C@@H](C)C(=O)O)C(=O)COC)C
CH$IUPAC: InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1
CH$LINK: PUBCHEM
CID:159151
CH$LINK: INCHIKEY
ZRIKZVLHMGYCIR-NSHDSACASA-N
CH$LINK: CHEMSPIDER
139976
CH$LINK: COMPTOX
DTXSID20891472
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 7.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 266.1385
MS$FOCUSED_ION: PRECURSOR_M/Z 266.1387
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$SPLASH: splash10-00xr-0090000000-25d26b2ef4281a95559c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
134.0964 C9H12N+ 1 134.0964 -0.34
148.112 C10H14N+ 1 148.1121 -0.31
160.1121 C11H14N+ 1 160.1121 -0.16
165.1148 C10H15NO+ 1 165.1148 0.21
178.1225 C11H16NO+ 1 178.1226 -0.85
188.107 C12H14NO+ 1 188.107 0.16
192.1383 C12H18NO+ 1 192.1383 -0.11
194.1175 C11H16NO2+ 1 194.1176 -0.34
206.1177 C12H16NO2+ 1 206.1176 0.51
220.1332 C13H18NO2+ 1 220.1332 0.07
234.1122 C13H16NO3+ 1 234.1125 -1.02
238.1438 C13H20NO3+ 1 238.1438 0.04
248.1282 C14H18NO3+ 1 248.1281 0.28
266.1387 C14H20NO4+ 1 266.1387 -0.09
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
134.0964 720655.4 1
148.112 18705942 40
160.1121 6271434.5 13
165.1148 8787879 19
178.1225 1385500.2 3
188.107 4920849 10
192.1383 70887424 154
194.1175 3907653.2 8
206.1177 88848872 193
220.1332 459172640 999
234.1122 2311828 5
238.1438 7127689 15
248.1282 94326608 205
266.1387 401041568 872
//
