ACCESSION: MSBNK-Eawag-EQ323306
RECORD_TITLE: CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-001i-0900000000-9767c9e9c5e2f33b80c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 -0.32
53.0386 C4H5+ 1 53.0386 0.44
56.0495 C3H6N+ 1 56.0495 0.08
65.0385 C5H5+ 1 65.0386 -0.72
67.0543 C5H7+ 1 67.0542 1.69
77.0385 C6H5+ 1 77.0386 -1.38
78.0463 C6H6+ 1 78.0464 -1.17
79.0542 C6H7+ 1 79.0542 -0.21
89.0382 C7H5+ 1 89.0386 -4
91.0543 C7H7+ 1 91.0542 0.37
92.0619 C7H8+ 1 92.0621 -1.54
93.0572 C6H7N+ 1 93.0573 -0.65
93.0699 C7H9+ 1 93.0699 0.47
94.0651 C6H8N+ 1 94.0651 -0.7
95.0492 C6H7O+ 1 95.0491 0.62
102.0464 C8H6+ 1 102.0464 -0.51
103.0542 C8H7+ 1 103.0542 0.23
104.0495 C7H6N+ 1 104.0495 0.33
104.0621 C8H8+ 1 104.0621 0.56
105.0699 C8H9+ 1 105.0699 0.32
106.0651 C7H8N+ 1 106.0651 0.14
106.0777 C8H10+ 1 106.0777 0.08
107.073 C7H9N+ 1 107.073 0.83
107.0855 C8H11+ 1 107.0855 -0.25
108.0809 C7H10N+ 1 108.0808 1.06
109.0648 C7H9O+ 1 109.0648 -0.2
115.0543 C9H7+ 1 115.0542 0.46
116.062 C9H8+ 1 116.0621 -0.62
117.0573 C8H7N+ 1 117.0573 0.25
117.0698 C9H9+ 1 117.0699 -0.57
118.0651 C8H8N+ 1 118.0651 -0.05
119.0604 C7H7N2+ 1 119.0604 0.38
119.073 C8H9N+ 1 119.073 0.41
119.0856 C9H11+ 1 119.0855 0.36
120.0808 C8H10N+ 1 120.0808 0.29
121.0886 C8H11N+ 1 121.0886 0.32
121.1011 C9H13+ 1 121.1012 -0.96
122.0964 C8H12N+ 1 122.0964 0.03
123.0805 C8H11O+ 1 123.0804 0.15
128.0621 C10H8+ 1 128.0621 0.38
129.0698 C10H9+ 1 129.0699 -0.36
130.0652 C9H8N+ 1 130.0651 0.57
131.073 C9H9N+ 1 131.073 0.6
131.0855 C10H11+ 1 131.0855 0.02
132.0808 C9H10N+ 1 132.0808 0.26
133.0886 C9H11N+ 1 133.0886 0.07
134.0964 C9H12N+ 1 134.0964 -0.04
135.0678 C8H9NO+ 1 135.0679 -0.26
135.1042 C9H13N+ 1 135.1043 -0.75
143.073 C10H9N+ 1 143.073 0.27
143.0853 C11H11+ 1 143.0855 -1.86
144.0808 C10H10N+ 1 144.0808 0.45
145.0887 C10H11N+ 1 145.0886 0.34
146.06 C9H8NO+ 1 146.06 -0.41
146.0964 C10H12N+ 1 146.0964 0.03
147.104 C10H13N+ 1 147.1043 -1.71
148.1121 C10H14N+ 1 148.1121 -0.04
149.0834 C9H11NO+ 1 149.0835 -0.44
150.0914 C9H12NO+ 1 150.0913 0.2
158.0965 C11H12N+ 1 158.0964 0.72
159.1043 C11H13N+ 1 159.1043 0.43
160.1121 C11H14N+ 1 160.1121 0.21
161.084 C10H11NO+ 1 161.0835 2.82
161.12 C11H15N+ 1 161.1199 0.68
162.1278 C11H16N+ 1 162.1277 0.7
164.107 C10H14NO+ 1 164.107 0.18
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
50.0151 91290.6 1
51.0229 313773.4 4
53.0386 628243.6 9
56.0495 1028055.1 14
65.0385 207330.7 2
67.0543 121883.1 1
77.0385 1300605.2 18
78.0463 196395.3 2
79.0542 11507548 165
89.0382 99195.1 1
91.0543 15369812 221
92.0619 98777 1
93.0572 162799.8 2
93.0699 1118610.8 16
94.0651 125539 1
95.0492 2153231.2 31
102.0464 122178.9 1
103.0542 6458489 93
104.0495 82544.3 1
104.0621 869475.6 12
105.0699 31046588 447
106.0651 6335932 91
106.0777 5224862 75
107.073 1334130.2 19
107.0855 3557563.8 51
108.0809 91525.6 1
109.0648 528239.2 7
115.0543 2534150 36
116.062 1230188.4 17
117.0573 9346517 134
117.0698 2741112.5 39
118.0651 17203468 248
118.0775 996010.75 14
119.0604 521495.7 7
119.073 1577462.1 22
119.0856 3705790 53
120.0808 8669126 124
121.0886 5952597.5 85
121.1011 528801.2 7
122.0964 423090.9 6
123.0805 611179.2 8
128.0621 1298932.6 18
129.0698 737496.1 10
130.0652 25253486 364
131.073 4615496 66
131.0855 1983047 28
132.0808 69295536 999
133.0886 22121428 318
134.0964 47622604 686
135.0678 2239745.8 32
135.1042 515475.7 7
143.073 444814.8 6
143.0853 337363.6 4
144.0808 19977278 288
145.0887 27677406 399
146.06 384670.4 5
146.0964 4803095 69
147.104 790809.8 11
148.1121 27527112 396
149.0834 1945548.8 28
150.0914 3051848.5 43
158.0965 863885.9 12
159.1043 379186.9 5
160.1121 15274617 220
161.084 135555.1 1
161.12 126216.3 1
162.1278 2000921.6 28
164.107 2281134.5 32
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