ACCESSION: MSBNK-Eawag-EQ323309
RECORD_TITLE: CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-016v-9500000000-1f6c528e2c11cefa434e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.46
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 0.25
54.0338 C3H4N+ 1 54.0338 -0.1
55.0178 C3H3O+ 1 55.0178 -0.2
62.0151 C5H2+ 1 62.0151 0.46
63.0229 C5H3+ 1 63.0229 -0.26
65.0386 C5H5+ 1 65.0386 0.05
66.0464 C5H6+ 1 66.0464 -0.48
67.0542 C5H7+ 1 67.0542 -0.55
75.0228 C6H3+ 1 75.0229 -1.15
77.0385 C6H5+ 1 77.0386 -0.73
78.0464 C6H6+ 1 78.0464 -0.41
79.0542 C6H7+ 1 79.0542 -0.34
80.0494 C5H6N+ 1 80.0495 -0.44
81.0335 C5H5O+ 1 81.0335 0.11
89.0386 C7H5+ 1 89.0386 -0.19
90.0464 C7H6+ 1 90.0464 0.43
91.0542 C7H7+ 1 91.0542 0.26
92.0495 C6H6N+ 1 92.0495 0.16
92.0621 C7H8+ 1 92.0621 0.2
93.0574 C6H7N+ 1 93.0573 0.85
93.0699 C7H9+ 1 93.0699 -0.07
94.0414 C6H6O+ 1 94.0413 1.1
94.0652 C6H8N+ 1 94.0651 0.68
95.0492 C6H7O+ 1 95.0491 0.2
96.0444 C5H6NO+ 1 96.0444 -0.21
102.0464 C8H6+ 1 102.0464 -0.51
103.0542 C8H7+ 1 103.0542 -0.06
104.0495 C7H6N+ 1 104.0495 0.04
104.0621 C8H8+ 1 104.0621 0.85
105.0447 C6H5N2+ 1 105.0447 0.24
105.0699 C8H9+ 1 105.0699 -0.06
106.0651 C7H8N+ 1 106.0651 0.14
107.073 C7H9N+ 1 107.073 0.74
109.0647 C7H9O+ 1 109.0648 -0.75
110.0599 C6H8NO+ 1 110.06 -1.46
115.0542 C9H7+ 1 115.0542 0.12
116.0495 C8H6N+ 1 116.0495 -0.05
116.0621 C9H8+ 1 116.0621 0.5
117.0573 C8H7N+ 1 117.0573 -0.09
117.0696 C9H9+ 1 117.0699 -2.02
118.0651 C8H8N+ 1 118.0651 0.04
119.0729 C8H9N+ 1 119.073 -0.26
120.0808 C8H10N+ 1 120.0808 0.37
127.0545 C10H7+ 1 127.0542 1.92
128.0496 C9H6N+ 1 128.0495 0.66
128.0622 C10H8+ 1 128.0621 1.24
129.0448 C8H5N2+ 1 129.0447 0.74
129.0574 C9H7N+ 1 129.0573 0.85
130.0652 C9H8N+ 1 130.0651 0.34
131.0729 C9H9N+ 1 131.073 -0.23
132.0808 C9H10N+ 1 132.0808 0.03
134.0602 C8H8NO+ 1 134.06 1.42
134.0962 C9H12N+ 1 134.0964 -1.61
142.0651 C10H8N+ 1 142.0651 0.17
143.073 C10H9N+ 1 143.073 0.41
144.0808 C10H10N+ 1 144.0808 0.45
145.0646 C10H9O+ 1 145.0648 -1.39
146.0602 C9H8NO+ 1 146.06 1.37
148.0757 C9H10NO+ 1 148.0757 0.34
155.0602 C10H7N2+ 1 155.0604 -0.8
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
50.0151 4385741 171
51.023 13543335 528
53.0022 641260.6 25
53.0386 7639881 298
54.0338 476718.9 18
55.0178 377419.3 14
62.0151 352029.6 13
63.0229 3098802 120
64.0306 344486.5938 13
65.0386 16612738 648
66.0464 1990560.6 77
67.0542 201297.7 7
75.0228 709962.5 27
76.0307 377107.7813 14
77.0385 11716315 457
78.0464 4109157.5 160
79.0542 9530608 372
80.0494 1552478 60
81.0335 882071.9 34
89.0386 10841558 423
90.0464 9625039 375
91.0542 25592808 999
92.0495 202510.3 7
92.0621 150212 5
93.0574 1045317.4 40
93.0699 500014.5 19
94.0414 541142.3 21
94.0652 380869.3 14
95.0492 25403580 991
96.0444 786624.6 30
102.0464 2408824.2 94
103.0542 9472261 369
104.0495 2347889.8 91
104.0621 361927.6 14
105.0447 12726715 496
105.0699 3114367.5 121
106.0651 3709249.2 144
107.073 196179.1 7
109.0647 89605.1 3
110.0599 122501 4
115.0542 9008965 351
116.0495 1016583.9 39
116.0621 504420.6 19
117.0573 19763284 771
117.0696 1015568.7 39
118.0651 3174767.5 123
119.0729 364994.7 14
120.0808 1151850.9 44
127.0545 126007.5 4
128.0496 816674.9 31
128.0622 319483.3 12
129.0448 388533 15
129.0574 619567.8 24
130.0652 7726795 301
131.0729 706775.8 27
132.0808 1098291.1 42
134.0602 574350.6 22
134.0962 149922.7 5
142.0651 1760302.6 68
143.073 3357357 131
144.0808 3856324.8 150
145.0646 143657 5
146.0602 460364.6 17
148.0757 199417.4 7
155.0602 169620 6
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