ACCESSION: MSBNK-Eawag-EQ323308
RECORD_TITLE: CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-00kf-6900000000-1ee8b2dc3f663abefdfe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 0.26
53.0022 C3HO+ 1 53.0022 -0.4
53.0386 C4H5+ 1 53.0386 0.44
55.0179 C3H3O+ 1 55.0178 0.89
56.0495 C3H6N+ 1 56.0495 -0.1
62.0151 C5H2+ 1 62.0151 -0.83
63.0228 C5H3+ 1 63.0229 -1.37
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 0.28
67.0542 C5H7+ 1 67.0542 -0.1
75.0228 C6H3+ 1 75.0229 -1.42
77.0385 C6H5+ 1 77.0386 -0.73
78.0464 C6H6+ 1 78.0464 -0.02
79.0542 C6H7+ 1 79.0542 -0.34
80.0494 C5H6N+ 1 80.0495 -0.44
81.0335 C5H5O+ 1 81.0335 -0.26
89.0386 C7H5+ 1 89.0386 0.04
90.0464 C7H6+ 1 90.0464 0.54
91.0542 C7H7+ 1 91.0542 0.26
92.0495 C6H6N+ 1 92.0495 0.05
92.0622 C7H8+ 1 92.0621 1.29
93.0573 C6H7N+ 1 93.0573 0.1
93.07 C7H9+ 1 93.0699 1.22
94.0414 C6H6O+ 1 94.0413 0.68
94.0653 C6H8N+ 1 94.0651 1.64
95.0492 C6H7O+ 1 95.0491 0.2
96.0443 C5H6NO+ 1 96.0444 -0.63
102.0464 C8H6+ 1 102.0464 -0.02
103.0542 C8H7+ 1 103.0542 0.13
104.0494 C7H6N+ 1 104.0495 -0.63
104.062 C8H8+ 1 104.0621 -0.4
105.0447 C6H5N2+ 1 105.0447 0.24
105.0699 C8H9+ 1 105.0699 0.22
106.0651 C7H8N+ 1 106.0651 0.14
107.073 C7H9N+ 1 107.073 -0.01
107.0854 C8H11+ 1 107.0855 -1.28
109.0649 C7H9O+ 1 109.0648 0.54
115.0543 C9H7+ 1 115.0542 0.29
116.0495 C8H6N+ 1 116.0495 0.04
116.0621 C9H8+ 1 116.0621 0.67
117.0573 C8H7N+ 1 117.0573 0.08
117.0698 C9H9+ 1 117.0699 -1
118.0651 C8H8N+ 1 118.0651 -0.22
119.0604 C7H7N2+ 1 119.0604 -0.04
119.073 C8H9N+ 1 119.073 0.5
120.0808 C8H10N+ 1 120.0808 0.29
127.0543 C10H7+ 1 127.0542 0.42
128.0495 C9H6N+ 1 128.0495 0.19
128.062 C10H8+ 1 128.0621 -0.4
129.0446 C8H5N2+ 1 129.0447 -1.04
129.0574 C9H7N+ 1 129.0573 0.85
130.0652 C9H8N+ 1 130.0651 0.49
131.0729 C9H9N+ 1 131.073 -0.08
132.0808 C9H10N+ 1 132.0808 0.18
133.0521 C8H7NO+ 1 133.0522 -0.64
133.0887 C9H11N+ 1 133.0886 0.67
134.0599 C8H8NO+ 1 134.06 -0.75
134.0964 C9H12N+ 1 134.0964 -0.34
142.0651 C10H8N+ 1 142.0651 -0.18
143.073 C10H9N+ 1 143.073 0.27
144.0808 C10H10N+ 1 144.0808 0.45
145.065 C10H9O+ 1 145.0648 1.3
145.0886 C10H11N+ 1 145.0886 -0.28
146.0601 C9H8NO+ 1 146.06 0.34
146.0965 C10H12N+ 1 146.0964 0.44
148.0759 C9H10NO+ 1 148.0757 1.08
155.0604 C10H7N2+ 1 155.0604 -0.09
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
50.0151 1612686.4 45
51.0229 4327499.5 122
53.0022 345532.2 9
53.0386 5575517.5 157
55.0179 408835.6 11
56.0495 179258.9 5
62.0151 137226.5 3
63.0228 740529.7 20
65.0386 10014404 283
66.0464 1041478.1 29
67.0542 164626.5 4
75.0228 189246 5
77.0385 9572747 270
78.0464 2965313.2 83
79.0542 17966606 507
80.0494 1345738.5 38
81.0335 805198.9 22
89.0386 3436023.8 97
90.0464 5568658.5 157
91.0542 35340964 999
92.0495 464174.5 13
92.0622 497798.9 14
93.0573 819707.2 23
93.07 1051155.8 29
94.0414 403905.5 11
94.0653 644168.6 18
95.0492 21316056 602
96.0443 418050.4 11
102.0464 1214326.5 34
103.0542 15869516 448
104.0494 2331806.2 65
104.062 825153.1 23
105.0447 10864826 307
105.0699 11495011 324
106.0651 6814326 192
107.073 648096.1 18
107.0854 147977.7 4
109.0649 556865 15
115.0543 10873854 307
116.0495 821808.5 23
116.0621 826973.4 23
117.0573 34635764 979
117.0698 2579675.2 72
118.0651 8055419.5 227
119.0604 361863.8 10
119.073 1816015.2 51
120.0808 3862322.2 109
127.0543 201519.8 5
128.0495 942620.6 26
128.062 835938.9 23
129.0446 117605.8 3
129.0574 699270.1 19
130.0652 17792728 502
131.0729 1787298.4 50
132.0808 6792273 192
133.0521 437804.4 12
133.0887 531374.7 15
134.0599 2089711.6 59
134.0964 3246504 91
142.0651 709730.4 20
143.073 4137211 116
144.0808 14046625 397
145.065 371145.3 10
145.0886 166033.8 4
146.0601 537083.9 15
146.0965 127173.5 3
148.0759 1396915.9 39
155.0604 488137.7 13
//
