ACCESSION: MSBNK-Eawag-EQ323352
RECORD_TITLE: CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-006x-2950000000-46d59bad57773b14eeca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.15
58.006 C2H2O2- 1 58.006 0.04
66.035 C4H4N- 1 66.0349 1.02
71.014 C3H3O2- 1 71.0139 1.51
72.0217 C3H4O2- 1 72.0217 -0.11
73.0296 C3H5O2- 1 73.0295 1.6
84.0218 C4H4O2- 1 84.0217 1.21
85.0295 C4H5O2- 1 85.0295 0.44
87.0452 C4H7O2- 1 87.0452 -0.03
88.0404 C3H6NO2- 1 88.0404 0.09
89.0245 C3H5O3- 1 89.0244 0.36
101.0608 C5H9O2- 1 101.0608 -0.13
110.0248 C5H4NO2- 1 110.0248 0.25
117.0713 C9H9- 1 117.071 2.53
120.0819 C8H10N- 1 120.0819 0.39
121.066 C8H9O- 1 121.0659 0.67
130.0662 C9H8N- 1 130.0662 -0.18
132.0819 C9H10N- 1 132.0819 0.36
142.051 C6H8NO3- 1 142.051 -0.05
142.0662 C10H8N- 1 142.0662 0.19
144.0819 C10H10N- 1 144.0819 0.12
146.0976 C10H12N- 1 146.0975 0.53
148.1133 C10H14N- 1 148.1132 0.72
156.0817 C11H10N- 1 156.0819 -0.98
158.0611 C10H8NO- 1 158.0611 -0.05
158.0976 C11H12N- 1 158.0975 0.55
159.0691 C10H9NO- 1 159.069 0.68
170.0976 C12H12N- 1 170.0975 0.75
172.0769 C11H10NO- 1 172.0768 0.54
174.0925 C11H12NO- 1 174.0924 0.24
175.1004 C11H13NO- 1 175.1003 0.96
176.0717 C10H10NO2- 1 176.0717 -0.18
176.1082 C11H14NO- 1 176.1081 0.75
186.0925 C12H12NO- 1 186.0924 0.07
188.1082 C12H14NO- 1 188.1081 0.86
191.0954 C11H13NO2- 1 191.0952 1.27
192.1032 C11H14NO2- 1 192.103 0.98
202.1237 C13H16NO- 1 202.1237 0.01
204.1031 C12H14NO2- 1 204.103 0.28
205.1108 C12H15NO2- 1 205.1108 0.11
214.0878 C13H12NO2- 1 214.0874 1.9
218.1188 C13H16NO2- 1 218.1187 0.54
220.1344 C13H18NO2- 1 220.1343 0.63
221.0202 C9H5N2O5- 1 221.0204 -1.11
231.0904 C13H13NO3- 1 231.0901 1.16
237.1007 C12H15NO4- 1 237.1007 0.31
246.1134 C14H16NO3- 1 246.1136 -0.52
264.1241 C14H18NO4- 1 264.1241 0.07
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
57.0346 180677.6 6
58.006 218305.6 7
66.035 178627.5 6
71.014 536730.6 18
72.0217 66387.6 2
73.0296 284421.3 9
84.0218 55292 1
85.0295 10501767 366
87.0452 311047.6 10
88.0404 514778.8 17
89.0245 3428676.2 119
101.0608 29564.4 1
110.0248 1772329.4 61
117.0713 69739.2 2
120.0819 373294.7 13
121.066 11669988 407
130.0662 3495354 122
132.0819 743484.1 25
142.051 1304758.8 45
142.0662 90932.4 3
144.0819 2324032.8 81
146.0976 7279776 254
148.1133 3995175 139
156.0817 30040.9 1
158.0611 100642.1 3
158.0976 28732.8 1
159.0691 29201.1 1
170.0976 322135.7 11
172.0769 311030.6 10
174.0925 1056233.8 36
175.1004 93800.7 3
176.0717 150589.2 5
176.1082 201399.2 7
186.0925 76475.3 2
188.1082 882834.6 30
191.0954 93880.3 3
192.1032 28604296 999
202.1237 69782.6 2
204.1031 10945221 382
205.1108 6345422.5 221
214.0878 31691.6 1
218.1188 31277.8 1
220.1344 15493939 541
221.0202 42613.8 1
231.0904 130112.8 4
237.1007 597379.9 20
246.1134 175150.1 6
264.1241 3824432 133
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