ACCESSION: MSBNK-Eawag-EQ323358
RECORD_TITLE: CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid; LC-ESI-QFT; MS2; CE: 150; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
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 7.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 264.1239
MS$FOCUSED_ION: PRECURSOR_M/Z 264.1241
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$SPLASH: splash10-001i-1900000000-6892ec56faa846ff3937
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -0.33
57.0346 C3H5O- 1 57.0346 -0.15
90.035 C6H4N- 1 90.0349 1.3
114.035 C8H4N- 1 114.0349 0.41
115.0427 C8H5N- 1 115.0427 -0.76
116.0506 C8H6N- 1 116.0506 -0.2
121.0658 C8H9O- 1 121.0659 -0.48
128.0505 C9H6N- 1 128.0506 -0.33
129.0585 C9H7N- 1 129.0584 0.71
130.0662 C9H8N- 1 130.0662 -0.18
131.0376 C8H5NO- 1 131.0377 -0.25
143.0739 C10H9N- 1 143.074 -1.17
144.0818 C10H10N- 1 144.0819 -0.51
145.0533 C9H7NO- 1 145.0533 -0.22
146.0611 C9H8NO- 1 146.0611 -0.26
158.0612 C10H8NO- 1 158.0611 0.14
161.0482 C9H7NO2- 1 161.0482 0.14
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
55.0189 359347.4 262
57.0346 51122.2 37
90.035 12401.8 9
114.035 522703.6 381
115.0427 63240.3 46
116.0506 73623.6 53
121.0658 16955.6 12
128.0505 80501.4 58
129.0585 356963.3 260
130.0662 1368606.5 999
131.0376 140048.7 102
143.0739 64999.4 47
144.0818 114447.5 83
145.0533 46796.8 34
146.0611 48373 35
158.0612 48485.6 35
161.0482 24313 17
//
