ACCESSION: MSBNK-Eawag-EQ323302
RECORD_TITLE: CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0596-0970000000-bbd768d6c64c5b4714ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0383 C6H5+ 1 77.0386 -3.33
105.0699 C8H9+ 1 105.0699 -0.16
121.0886 C8H11N+ 1 121.0886 -0.17
132.0803 C9H10N+ 1 132.0808 -3.9
133.0886 C9H11N+ 1 133.0886 -0.23
134.0964 C9H12N+ 1 134.0964 -0.34
146.0964 C10H12N+ 1 146.0964 -0.45
148.1121 C10H14N+ 1 148.1121 -0.04
150.0913 C9H12NO+ 1 150.0913 -0.2
160.1121 C11H14N+ 1 160.1121 0.21
161.0837 C10H11NO+ 1 161.0835 1.21
162.1277 C11H16N+ 1 162.1277 -0.04
165.1149 C10H15NO+ 1 165.1148 0.39
176.1071 C11H14NO+ 1 176.107 0.91
178.1227 C11H16NO+ 1 178.1226 0.11
188.1071 C12H14NO+ 1 188.107 0.79
192.1382 C12H18NO+ 1 192.1383 -0.26
194.1175 C11H16NO2+ 1 194.1176 -0.08
206.1176 C12H16NO2+ 1 206.1176 0.36
208.1333 C12H18NO2+ 1 208.1332 0.26
220.1332 C13H18NO2+ 1 220.1332 0.11
234.1126 C13H16NO3+ 1 234.1125 0.39
238.144 C13H20NO3+ 1 238.1438 0.88
248.1282 C14H18NO3+ 1 248.1281 0.12
266.1387 C14H20NO4+ 1 266.1387 0.02
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
77.0383 424887.8 1
105.0699 491376.7 1
121.0886 1921855.6 6
132.0803 1103706.6 3
133.0886 6616246.5 22
134.0964 6609573 22
146.0964 3447442.2 11
148.1121 66959744 227
150.0913 672036.9 2
160.1121 89182568 303
161.0837 1329933 4
162.1277 8538327 29
165.1149 42908528 145
176.1071 1208264.6 4
178.1227 21075300 71
188.1071 4196208 14
192.1382 293854464 999
194.1175 5810476 19
206.1176 181609424 617
208.1333 539406.3 1
220.1332 253303376 861
234.1126 2352426.2 7
238.144 2037544.8 6
248.1282 13346692 45
266.1387 28506192 96
//