ACCESSION: MSBNK-Eawag-EQ323357
RECORD_TITLE: CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 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$SPLASH: splash10-001i-0900000000-b92e0a2cd0eb8cece2bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -0.15
57.0346 C3H5O- 1 57.0346 0.2
71.0139 C3H3O2- 1 71.0139 1.23
85.0295 C4H5O2- 1 85.0295 0.32
88.0405 C3H6NO2- 1 88.0404 1.68
89.0245 C3H5O3- 1 89.0244 1.04
90.0349 C6H4N- 1 90.0349 -0.25
106.0426 C7H6O- 1 106.0424 1.48
114.0349 C8H4N- 1 114.0349 -0.11
115.0428 C8H5N- 1 115.0427 0.8
116.0507 C8H6N- 1 116.0506 0.67
120.0819 C8H10N- 1 120.0819 0.23
121.0659 C8H9O- 1 121.0659 0.26
128.0504 C9H6N- 1 128.0506 -1.74
129.0584 C9H7N- 1 129.0584 0.25
130.0662 C9H8N- 1 130.0662 0.13
131.0376 C8H5NO- 1 131.0377 -0.25
143.0741 C10H9N- 1 143.074 0.22
144.0819 C10H10N- 1 144.0819 0.47
145.0533 C9H7NO- 1 145.0533 -0.02
146.0613 C9H8NO- 1 146.0611 0.77
158.0611 C10H8NO- 1 158.0611 0.02
161.0482 C9H7NO2- 1 161.0482 -0.17
175.0639 C10H9NO2- 1 175.0639 -0.04
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
55.0189 361374.9 67
57.0346 292067.9 54
71.0139 15959.7 2
85.0295 182422.5 33
88.0405 12165.7 2
89.0245 116495.1 21
90.0349 19661.2 3
106.0426 12463.9 2
114.0349 146399.5 27
115.0428 93242.1 17
116.0507 132986.9 24
120.0819 141144.4 26
121.0659 250258.8 46
128.0504 27285.8 5
129.0584 547286.4 101
130.0662 5377762 999
131.0376 267860.9 49
143.0741 285820.9 53
144.0819 1010353.5 187
145.0533 171977.1 31
146.0613 382935.4 71
158.0611 430904.2 80
161.0482 45248.4 8
175.0639 63423.2 11
//
