ACCESSION: MSBNK-Eawag-EQ323356
RECORD_TITLE: CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-001i-1900000000-9b482dd76f720c9eeef0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 0.03
57.0346 C3H5O- 1 57.0346 0.03
58.0061 C2H2O2- 1 58.006 1.07
69.0348 C4H5O- 1 69.0346 2.34
71.014 C3H3O2- 1 71.0139 2.35
72.9933 C2HO3- 1 72.9931 2.5
85.0295 C4H5O2- 1 85.0295 0.32
87.0454 C4H7O2- 1 87.0452 2.61
88.0405 C3H6NO2- 1 88.0404 0.55
89.0245 C3H5O3- 1 89.0244 0.36
106.0425 C7H6O- 1 106.0424 0.72
115.0427 C8H5N- 1 115.0427 0.02
116.0506 C8H6N- 1 116.0506 0.58
120.0819 C8H10N- 1 120.0819 0.48
121.0659 C8H9O- 1 121.0659 0.34
129.0585 C9H7N- 1 129.0584 0.56
130.0662 C9H8N- 1 130.0662 0.13
131.0376 C8H5NO- 1 131.0377 -0.25
132.0819 C9H10N- 1 132.0819 0.13
142.0662 C10H8N- 1 142.0662 -0.16
143.074 C10H9N- 1 143.074 0.01
144.0819 C10H10N- 1 144.0819 0.26
145.0535 C9H7NO- 1 145.0533 1.36
146.0612 C9H8NO- 1 146.0611 0.36
146.0976 C10H12N- 1 146.0975 0.73
148.077 C9H10NO- 1 148.0768 1.71
148.1128 C10H14N- 1 148.1132 -2.32
156.082 C11H10N- 1 156.0819 0.56
158.0612 C10H8NO- 1 158.0611 0.21
161.0489 C9H7NO2- 1 161.0482 3.93
172.0762 C11H10NO- 1 172.0768 -3.47
174.0924 C11H12NO- 1 174.0924 -0.04
175.0638 C10H9NO2- 1 175.0639 -0.61
192.1027 C11H14NO2- 1 192.103 -1.42
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
55.0189 239966 18
57.0346 1126786.8 86
58.0061 58965 4
69.0348 20572.4 1
71.014 62344.4 4
72.9933 26917.5 2
85.0295 2188496.5 167
87.0454 14089.6 1
88.0405 165221.1 12
89.0245 978847.6 74
106.0425 26111.8 2
115.0427 15930.8 1
116.0506 154223.2 11
120.0819 1852717.8 141
121.0659 1859192.1 142
129.0585 319662.9 24
130.0662 13040418 999
131.0376 192019.7 14
132.0819 95039.2 7
142.0662 29064.8 2
143.074 469393.2 35
144.0819 4018095.8 307
145.0535 198292.6 15
146.0612 1635984.6 125
146.0976 415834.6 31
148.077 60843.8 4
148.1128 23116.3 1
156.082 21633.2 1
158.0612 1431624.9 109
161.0489 18909.8 1
172.0762 19254.8 1
174.0924 178569.7 13
175.0638 70921.3 5
192.1027 19168.4 1
//
