ACCESSION: MSBNK-Eawag-EQ323355
RECORD_TITLE: CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-001i-2900000000-b55d8e3655ffc1544a35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -0.51
57.0346 C3H5O- 1 57.0346 0.03
58.006 C2H2O2- 1 58.006 -0.31
66.035 C4H4N- 1 66.0349 0.56
69.0347 C4H5O- 1 69.0346 1.18
71.014 C3H3O2- 1 71.0139 1.51
72.9932 C2HO3- 1 72.9931 1.4
85.0295 C4H5O2- 1 85.0295 0.2
87.0451 C4H7O2- 1 87.0452 -1.18
88.0404 C3H6NO2- 1 88.0404 -0.48
89.0245 C3H5O3- 1 89.0244 0.36
105.0711 C8H9- 1 105.071 0.82
116.0505 C8H6N- 1 116.0506 -0.45
120.0819 C8H10N- 1 120.0819 0.23
121.0659 C8H9O- 1 121.0659 0.26
129.0584 C9H7N- 1 129.0584 0.33
130.0662 C9H8N- 1 130.0662 0.06
131.0377 C8H5NO- 1 131.0377 0.29
132.0818 C9H10N- 1 132.0819 -0.55
142.0662 C10H8N- 1 142.0662 -0.3
143.074 C10H9N- 1 143.074 -0.47
144.0819 C10H10N- 1 144.0819 0.12
145.0534 C9H7NO- 1 145.0533 0.95
146.0612 C9H8NO- 1 146.0611 0.36
146.0976 C10H12N- 1 146.0975 0.32
148.0769 C9H10NO- 1 148.0768 0.42
148.1133 C10H14N- 1 148.1132 0.59
156.0819 C11H10N- 1 156.0819 -0.02
158.0611 C10H8NO- 1 158.0611 0.02
160.0768 C10H10NO- 1 160.0768 0.2
170.0976 C12H12N- 1 170.0975 0.45
172.0768 C11H10NO- 1 172.0768 0.19
174.0924 C11H12NO- 1 174.0924 -0.39
175.0638 C10H9NO2- 1 175.0639 -0.44
176.0717 C10H10NO2- 1 176.0717 0.16
177.0792 C10H11NO2- 1 177.0795 -1.68
192.103 C11H14NO2- 1 192.103 -0.06
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
55.0189 105118.1 7
57.0346 1295240.9 88
58.006 126521.9 8
66.035 31033.8 2
69.0347 62199.4 4
71.014 209729.5 14
72.9932 65157.3 4
85.0295 4927922.5 336
87.0451 49369.4 3
88.0404 370432.7 25
89.0245 1757054.9 120
105.0711 15976 1
116.0505 113646.5 7
120.0819 3407734 232
121.0659 3465202.8 236
129.0584 151698.3 10
130.0662 14613482 999
131.0377 65648.7 4
132.0818 380910.8 26
142.0662 89428 6
143.074 335192.7 22
144.0819 5441527 371
145.0534 186476.9 12
146.0612 1768292.4 120
146.0976 1908417.1 130
148.0769 166077.9 11
148.1133 323505.2 22
156.0819 20142.2 1
158.0611 1492620 102
160.0768 32428.4 2
170.0976 83656.7 5
172.0768 31896.1 2
174.0924 900844.8 61
175.0638 67744.5 4
176.0717 160512.3 10
177.0792 17974.6 1
192.103 661949.1 45
//
