ACCESSION: MSBNK-Eawag-EQ323351
RECORD_TITLE: CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-03kc-0590000000-3204429a3f3a19a23b38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.006 C2H2O2- 1 58.006 0.21
71.0139 C3H3O2- 1 71.0139 0.38
73.0296 C3H5O2- 1 73.0295 1.47
85.0295 C4H5O2- 1 85.0295 -0.15
87.0451 C4H7O2- 1 87.0452 -0.72
88.0403 C3H6NO2- 1 88.0404 -0.93
89.0244 C3H5O3- 1 89.0244 -0.2
110.0248 C5H4NO2- 1 110.0248 0.16
120.0819 C8H10N- 1 120.0819 0.14
121.066 C8H9O- 1 121.0659 0.67
130.0661 C9H8N- 1 130.0662 -0.79
132.0819 C9H10N- 1 132.0819 0.13
142.051 C6H8NO3- 1 142.051 0.02
144.0819 C10H10N- 1 144.0819 -0.16
146.0976 C10H12N- 1 146.0975 0.32
148.1133 C10H14N- 1 148.1132 0.59
170.0976 C12H12N- 1 170.0975 0.75
172.0769 C11H10NO- 1 172.0768 0.36
174.0926 C11H12NO- 1 174.0924 1.11
176.1081 C11H14NO- 1 176.1081 -0.04
188.1082 C12H14NO- 1 188.1081 0.44
192.1032 C11H14NO2- 1 192.103 0.98
202.124 C13H16NO- 1 202.1237 1.45
204.103 C12H14NO2- 1 204.103 -0.11
205.1108 C12H15NO2- 1 205.1108 0.06
220.1344 C13H18NO2- 1 220.1343 0.63
221.0201 C9H5N2O5- 1 221.0204 -1.29
237.1004 C12H15NO4- 1 237.1007 -1.04
246.1135 C14H16NO3- 1 246.1136 -0.48
264.1242 C14H18NO4- 1 264.1241 0.41
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
58.006 101103 2
71.0139 242772.7 4
73.0296 211034.5 4
85.0295 3317570.8 66
87.0451 150191.7 3
88.0403 136539.8 2
89.0244 1414680.6 28
110.0248 1981926.5 39
120.0819 120991.6 2
121.066 15296822 306
130.0661 847367.9 16
132.0819 211991.1 4
142.051 5894240 117
144.0819 717923.4 14
146.0976 2334240.5 46
148.1133 1045590.1 20
170.0976 158549.8 3
172.0769 189104.9 3
174.0926 223215.2 4
176.1081 192054.1 3
188.1082 956967.7 19
192.1032 24758694 495
202.124 100708 2
204.103 4301149 86
205.1108 5967047 119
220.1344 30376146 607
221.0201 110144.4 2
237.1004 238386.5 4
246.1135 379605.5 7
264.1242 49922036 999
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