ACCESSION: MSBNK-Eawag-EQ323305
RECORD_TITLE: CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 266.1385
MS$FOCUSED_ION: PRECURSOR_M/Z 266.1387
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$SPLASH: splash10-001j-0900000000-ec890c4da5b9e96a3453
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0227 C4H3+ 1 51.0229 -4.05
53.0385 C4H5+ 1 53.0386 -2.01
56.0495 C3H6N+ 1 56.0495 0.44
63.0229 C5H3+ 1 63.0229 0.21
65.0384 C5H5+ 1 65.0386 -1.95
68.0495 C4H6N+ 1 68.0495 -0.23
77.0385 C6H5+ 1 77.0386 -1.12
79.0542 C6H7+ 1 79.0542 -0.08
91.0542 C7H7+ 1 91.0542 0.26
93.0573 C6H7N+ 1 93.0573 -0.11
93.0701 C7H9+ 1 93.0699 2.51
95.049 C6H7O+ 1 95.0491 -0.96
103.0542 C8H7+ 1 103.0542 -0.16
104.0619 C8H8+ 1 104.0621 -1.07
105.0699 C8H9+ 1 105.0699 0.41
106.0652 C7H8N+ 1 106.0651 0.42
106.0777 C8H10+ 1 106.0777 -0.11
107.0729 C7H9N+ 1 107.073 -0.57
107.0855 C8H11+ 1 107.0855 -0.25
109.0649 C7H9O+ 1 109.0648 1.09
115.0543 C9H7+ 1 115.0542 0.46
116.0622 C9H8+ 1 116.0621 0.85
117.0573 C8H7N+ 1 117.0573 0.08
117.0699 C9H9+ 1 117.0699 -0.06
118.0651 C8H8N+ 1 118.0651 -0.05
119.073 C8H9N+ 1 119.073 0.25
119.0856 C9H11+ 1 119.0855 0.36
120.0808 C8H10N+ 1 120.0808 0.62
121.0886 C8H11N+ 1 121.0886 0.08
121.1011 C9H13+ 1 121.1012 -0.8
122.0965 C8H12N+ 1 122.0964 0.61
123.0805 C8H11O+ 1 123.0804 0.48
128.0621 C10H8+ 1 128.0621 0.53
129.0699 C10H9+ 1 129.0699 0.1
130.0652 C9H8N+ 1 130.0651 0.57
131.073 C9H9N+ 1 131.073 0.3
131.0856 C10H11+ 1 131.0855 0.86
132.0808 C9H10N+ 1 132.0808 0.26
133.0886 C9H11N+ 1 133.0886 0.07
134.0964 C9H12N+ 1 134.0964 -0.12
135.0677 C8H9NO+ 1 135.0679 -1.15
135.1042 C9H13N+ 1 135.1043 -0.67
136.1124 C9H14N+ 1 136.1121 2.75
143.073 C10H9N+ 1 143.073 0.27
143.0854 C11H11+ 1 143.0855 -1.03
144.0808 C10H10N+ 1 144.0808 0.31
145.0887 C10H11N+ 1 145.0886 0.34
146.0965 C10H12N+ 1 146.0964 0.17
147.0679 C9H9NO+ 1 147.0679 0.51
147.1043 C10H13N+ 1 147.1043 0.2
148.1121 C10H14N+ 1 148.1121 -0.04
149.0835 C9H11NO+ 1 149.0835 -0.24
150.0914 C9H12NO+ 1 150.0913 0.2
155.0604 C10H7N2+ 1 155.0604 -0.03
158.0966 C11H12N+ 1 158.0964 1.1
159.1043 C11H13N+ 1 159.1043 0.06
160.1121 C11H14N+ 1 160.1121 0.21
161.0837 C10H11NO+ 1 161.0835 1.21
161.1199 C11H15N+ 1 161.1199 0.06
162.1277 C11H16N+ 1 162.1277 -0.04
164.1071 C10H14NO+ 1 164.107 0.61
165.1148 C10H15NO+ 1 165.1148 -0.28
178.1226 C11H16NO+ 1 178.1226 0
192.1374 C12H18NO+ 1 192.1383 -4.48
206.1177 C12H16NO2+ 1 206.1176 0.8
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
51.0227 117938.8 1
53.0385 201342.5 2
56.0495 1720052 20
63.0229 91958.2 1
65.0384 180678.4 2
68.0495 120007.5 1
77.0385 434200.2 5
79.0542 4925225.5 58
91.0542 7843004.5 93
93.0573 227344.9 2
93.0701 671440.6 8
95.049 674888.9 8
103.0542 2782738 33
104.0619 226689 2
105.0699 25215924 301
106.0652 2641595 31
106.0777 4718224 56
107.0729 1130614.8 13
107.0855 5803665.5 69
109.0649 372686.3 4
115.0543 1091047.1 13
116.0622 996672 11
117.0573 4000842.2 47
117.0699 2028455.6 24
118.0651 13631297 163
119.073 1905845.4 22
119.0856 7321579.5 87
120.0808 6237243 74
121.0886 10536481 126
121.1011 727857.7 8
122.0965 1083361.9 12
123.0805 1056727.1 12
128.0621 1436157.9 17
129.0699 642257.9 7
130.0652 15556707 186
131.073 6285565 75
131.0856 2249596.8 26
132.0808 65546168 784
133.0886 46818172 560
134.0964 63011848 753
135.0677 1223343 14
135.1042 1711537.1 20
136.1124 100175.2 1
143.073 162179.8 1
143.0854 845818 10
144.0808 12263478 146
145.0887 46989216 562
146.0965 9073419 108
147.0679 100081.9 1
147.1043 1570248.9 18
148.1121 83516960 999
149.0835 661187.9 7
150.0914 7027970 84
155.0604 105853.6 1
158.0966 1319043.8 15
159.1043 413456.2 4
160.1121 55461052 663
161.0837 910432 10
161.1199 759407.8 9
162.1277 9364716 112
164.1071 4341329 51
165.1148 141128.7 1
178.1226 1758545.1 21
192.1374 657203.8 7
206.1177 1475178.5 17
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