ACCESSION: MSBNK-Eawag-EQ323353
RECORD_TITLE: CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-000g-2900000000-d91d5ef699d47623ffe8
PK$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
66.0349 C4H4N- 1 66.0349 0.41
69.0346 C4H5O- 1 69.0346 0.89
71.0139 C3H3O2- 1 71.0139 1.09
72.0218 C3H4O2- 1 72.0217 1.56
73.0297 C3H5O2- 1 73.0295 2.15
84.0217 C4H4O2- 1 84.0217 0.62
85.0295 C4H5O2- 1 85.0295 0.44
87.0452 C4H7O2- 1 87.0452 -0.03
88.0404 C3H6NO2- 1 88.0404 0.32
89.0245 C3H5O3- 1 89.0244 0.36
101.0607 C5H9O2- 1 101.0608 -1.02
105.071 C8H9- 1 105.071 -0.04
110.0248 C5H4NO2- 1 110.0248 0.53
117.0707 C9H9- 1 117.071 -2.68
120.0819 C8H10N- 1 120.0819 0.39
121.066 C8H9O- 1 121.0659 0.59
130.0662 C9H8N- 1 130.0662 0.13
132.0819 C9H10N- 1 132.0819 0.13
142.0511 C6H8NO3- 1 142.051 0.59
142.0663 C10H8N- 1 142.0662 0.61
143.074 C10H9N- 1 143.074 -0.33
144.0819 C10H10N- 1 144.0819 0.33
146.0612 C9H8NO- 1 146.0611 0.5
146.0976 C10H12N- 1 146.0975 0.6
148.1133 C10H14N- 1 148.1132 0.79
156.0821 C11H10N- 1 156.0819 1.26
158.0612 C10H8NO- 1 158.0611 0.21
158.0974 C11H12N- 1 158.0975 -1.09
159.069 C10H9NO- 1 159.069 0.49
160.0768 C10H10NO- 1 160.0768 0.2
170.0976 C12H12N- 1 170.0975 0.75
172.0768 C11H10NO- 1 172.0768 0.25
174.0924 C11H12NO- 1 174.0924 -0.04
176.0717 C10H10NO2- 1 176.0717 0.1
176.108 C11H14NO- 1 176.1081 -0.72
177.0793 C10H11NO2- 1 177.0795 -1.06
188.1083 C12H14NO- 1 188.1081 1.02
191.0958 C11H13NO2- 1 191.0952 3
192.1032 C11H14NO2- 1 192.103 1.03
204.103 C12H14NO2- 1 204.103 0.04
205.1109 C12H15NO2- 1 205.1108 0.21
214.087 C13H12NO2- 1 214.0874 -1.51
220.1343 C13H18NO2- 1 220.1343 0.08
231.0899 C13H13NO3- 1 231.0901 -0.66
237.1002 C12H15NO4- 1 237.1007 -1.76
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
55.0189 20694.7 1
57.0346 434789.3 23
58.0061 209455.9 11
66.0349 195785 10
69.0346 37472.7 2
71.0139 427098.1 23
72.0218 83016.6 4
73.0297 119102.3 6
84.0217 18440.1 1
85.0295 12602460 693
87.0452 254906.7 14
88.0404 834671.4 45
89.0245 4494780.5 247
101.0607 38905.8 2
105.071 68891 3
110.0248 531736.8 29
117.0707 23420.5 1
120.0819 1707039.8 93
121.066 7291966 401
130.0662 9026118 496
132.0819 914465.1 50
142.0511 29950 1
142.0663 190294 10
143.074 61345.9 3
144.0819 4580821 252
146.0612 885153.7 48
146.0976 6401156 352
148.1133 5852027 321
156.0821 71083.6 3
158.0612 475978.8 26
158.0974 26731.9 1
159.069 83231.9 4
160.0768 24038.3 1
170.0976 261429.6 14
172.0768 159984.9 8
174.0924 2987308.2 164
176.0717 665322.4 36
176.108 34063.2 1
177.0793 91328.7 5
188.1083 115382.6 6
191.0958 36267 1
192.1032 18156482 999
204.103 2282258 125
205.1109 925186.8 50
214.087 20282.5 1
220.1343 759512.2 41
231.0899 100818 5
237.1002 129708.6 7
//
