ACCESSION: MSBNK-Eawag-EQ323307
RECORD_TITLE: CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-00lu-2900000000-38eaec477a071f4b985a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 -0.52
53.0386 C4H5+ 1 53.0386 0.44
54.0339 C3H4N+ 1 54.0338 0.45
55.0179 C3H3O+ 1 55.0178 0.52
56.0495 C3H6N+ 1 56.0495 0.44
65.0386 C5H5+ 1 65.0386 0.05
66.0464 C5H6+ 1 66.0464 -0.18
67.0542 C5H7+ 1 67.0542 -0.7
68.0495 C4H6N+ 1 68.0495 -0.08
77.0385 C6H5+ 1 77.0386 -0.73
78.0464 C6H6+ 1 78.0464 -0.28
79.0542 C6H7+ 1 79.0542 -0.21
80.0495 C5H6N+ 1 80.0495 0.05
81.0335 C5H5O+ 1 81.0335 -0.39
89.0385 C7H5+ 1 89.0386 -0.75
90.0466 C7H6+ 1 90.0464 2.2
91.0543 C7H7+ 1 91.0542 0.37
92.0495 C6H6N+ 1 92.0495 0.7
92.0621 C7H8+ 1 92.0621 0.31
93.0573 C6H7N+ 1 93.0573 0.53
93.07 C7H9+ 1 93.0699 0.79
94.0652 C6H8N+ 1 94.0651 0.36
95.0492 C6H7O+ 1 95.0491 0.2
96.0446 C5H6NO+ 1 96.0444 2.08
102.0464 C8H6+ 1 102.0464 0.38
103.0542 C8H7+ 1 103.0542 0.23
104.0494 C7H6N+ 1 104.0495 -0.73
104.0621 C8H8+ 1 104.0621 0.46
105.0448 C6H5N2+ 1 105.0447 0.62
105.0699 C8H9+ 1 105.0699 0.41
106.0651 C7H8N+ 1 106.0651 0.14
106.0776 C8H10+ 1 106.0777 -0.68
107.0729 C7H9N+ 1 107.073 -0.1
107.0855 C8H11+ 1 107.0855 -0.34
108.0805 C7H10N+ 1 108.0808 -2.55
109.0649 C7H9O+ 1 109.0648 0.63
110.06 C6H8NO+ 1 110.06 -0.09
115.0542 C9H7+ 1 115.0542 0.2
116.0496 C8H6N+ 1 116.0495 0.81
116.0621 C9H8+ 1 116.0621 0.5
117.0573 C8H7N+ 1 117.0573 0.17
117.0698 C9H9+ 1 117.0699 -0.83
118.0651 C8H8N+ 1 118.0651 -0.05
119.0604 C7H7N2+ 1 119.0604 0.21
119.073 C8H9N+ 1 119.073 0.16
119.0856 C9H11+ 1 119.0855 0.36
120.0808 C8H10N+ 1 120.0808 0.37
121.0887 C8H11N+ 1 121.0886 0.41
128.0496 C9H6N+ 1 128.0495 1.05
128.0621 C10H8+ 1 128.0621 0.69
129.0575 C9H7N+ 1 129.0573 1.85
129.0699 C10H9+ 1 129.0699 0.1
130.0652 C9H8N+ 1 130.0651 0.57
131.073 C9H9N+ 1 131.073 0.53
131.0855 C10H11+ 1 131.0855 -0.36
132.0808 C9H10N+ 1 132.0808 0.26
133.0521 C8H7NO+ 1 133.0522 -0.57
133.0886 C9H11N+ 1 133.0886 0.29
134.06 C8H8NO+ 1 134.06 -0.15
134.0964 C9H12N+ 1 134.0964 -0.04
135.0678 C8H9NO+ 1 135.0679 -0.41
142.0652 C10H8N+ 1 142.0651 0.8
143.073 C10H9N+ 1 143.073 0.2
144.0808 C10H10N+ 1 144.0808 0.45
145.0886 C10H11N+ 1 145.0886 0.2
146.0602 C9H8NO+ 1 146.06 1.23
146.0963 C10H12N+ 1 146.0964 -0.79
148.0757 C9H10NO+ 1 148.0757 0.07
148.1121 C10H14N+ 1 148.1121 -0.04
149.0834 C9H11NO+ 1 149.0835 -0.57
150.0916 C9H12NO+ 1 150.0913 1.93
155.0606 C10H7N2+ 1 155.0604 1.13
158.0966 C11H12N+ 1 158.0964 1.29
160.1121 C11H14N+ 1 160.1121 0.21
164.107 C10H14NO+ 1 164.107 0.36
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
50.0151 369164.8 9
51.0229 993327.8 26
53.0386 3556867.2 93
54.0339 164003.9 4
55.0179 349509.4 9
56.0495 438331.1 11
65.0386 3760036.8 98
66.0464 163893.5 4
67.0542 217349.9 5
68.0495 101145.9 2
77.0385 5666660 148
78.0464 1542185.2 40
79.0542 25105052 658
80.0495 664830.2 17
81.0335 164848.9 4
89.0385 518162.9 13
90.0466 744025.8 19
91.0543 33625096 881
92.0495 387116.2 10
92.0621 409302.6 10
93.0573 748764.2 19
93.07 1398694.8 36
94.0652 750396.1 19
95.0492 12348123 323
96.0446 132211.2 3
102.0464 568906.3 14
103.0542 15653076 410
104.0494 1109896.1 29
104.0621 1231225.8 32
105.0448 7471542 195
105.0699 25676176 673
106.0651 9064943 237
106.0776 1490095.8 39
107.0729 1463783.9 38
107.0855 1016218.2 26
108.0805 120450.4 3
109.0649 552094 14
110.06 146152.7 3
115.0542 8630200 226
116.0496 131942.3 3
116.0621 1374410.2 36
117.0573 38092216 999
117.0698 4235194 111
118.0651 15316553 401
119.0604 639690.8 16
119.073 3342172.8 87
119.0856 907489.5 23
120.0808 9495418 249
121.0887 1337917 35
128.0496 196424.9 5
128.0621 1584080.8 41
129.0575 141183.4 3
129.0699 192464.2 5
130.0652 30933342 811
131.073 3533189.5 92
131.0855 190109.5 4
132.0808 34141288 895
133.0521 513947.1 13
133.0886 3540472.8 92
134.06 3982396.5 104
134.0964 19246260 504
135.0678 1265661.6 33
142.0652 205882.7 5
143.073 1229404 32
144.0808 31926520 837
145.0886 4338166 113
146.0602 477249.3 12
146.0963 1215696.6 31
148.0757 3428607.8 89
148.1121 1870430.9 49
149.0834 845497.3 22
150.0916 365272.5 9
155.0606 365668.6 9
158.0966 466387.7 12
160.1121 422303.5 11
164.107 175056.5 4
//
