ACCESSION: MSBNK-Eawag-EQ323304
RECORD_TITLE: CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-01pk-0900000000-1e4f0c7095a5d0165f6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -2.87
  56.0495 C3H6N+ 1 56.0495 0.44
  77.0383 C6H5+ 1 77.0386 -3.33
  79.0543 C6H7+ 1 79.0542 0.42
  91.0543 C7H7+ 1 91.0542 0.48
  93.0699 C7H9+ 1 93.0699 -0.18
  103.0542 C8H7+ 1 103.0542 -0.55
  105.0699 C8H9+ 1 105.0699 0.32
  106.0651 C7H8N+ 1 106.0651 0.04
  106.0777 C8H10+ 1 106.0777 -0.11
  107.0729 C7H9N+ 1 107.073 -0.19
  107.0855 C8H11+ 1 107.0855 0.03
  115.0541 C9H7+ 1 115.0542 -1.54
  116.0622 C9H8+ 1 116.0621 1.54
  117.0573 C8H7N+ 1 117.0573 0.17
  117.0698 C9H9+ 1 117.0699 -0.66
  118.0652 C8H8N+ 1 118.0651 0.21
  119.073 C8H9N+ 1 119.073 0.5
  119.0856 C9H11+ 1 119.0855 0.36
  120.0808 C8H10N+ 1 120.0808 0.29
  121.0886 C8H11N+ 1 121.0886 0.32
  121.1009 C9H13+ 1 121.1012 -2.29
  122.0964 C8H12N+ 1 122.0964 0.03
  123.0803 C8H11O+ 1 123.0804 -0.82
  128.0621 C10H8+ 1 128.0621 0.3
  129.0699 C10H9+ 1 129.0699 0.18
  130.0652 C9H8N+ 1 130.0651 0.73
  131.073 C9H9N+ 1 131.073 0.53
  131.0856 C10H11+ 1 131.0855 0.71
  132.0808 C9H10N+ 1 132.0808 0.49
  133.0886 C9H11N+ 1 133.0886 0.29
  134.0964 C9H12N+ 1 134.0964 0.11
  135.1042 C9H13N+ 1 135.1043 -0.45
  143.0855 C11H11+ 1 143.0855 -0.19
  144.0808 C10H10N+ 1 144.0808 0.1
  145.0887 C10H11N+ 1 145.0886 0.55
  146.0965 C10H12N+ 1 146.0964 0.23
  147.1043 C10H13N+ 1 147.1043 0.4
  148.1121 C10H14N+ 1 148.1121 0.1
  150.0914 C9H12NO+ 1 150.0913 0.33
  158.0966 C11H12N+ 1 158.0964 0.98
  159.1045 C11H13N+ 1 159.1043 1.25
  160.1121 C11H14N+ 1 160.1121 0.21
  161.0836 C10H11NO+ 1 161.0835 0.77
  161.1201 C11H15N+ 1 161.1199 1.05
  162.1277 C11H16N+ 1 162.1277 -0.04
  164.107 C10H14NO+ 1 164.107 0.36
  165.1149 C10H15NO+ 1 165.1148 0.45
  173.0834 C11H11NO+ 1 173.0835 -0.49
  176.1072 C11H14NO+ 1 176.107 1.08
  178.1227 C11H16NO+ 1 178.1226 0.17
  188.1069 C12H14NO+ 1 188.107 -0.53
  192.1383 C12H18NO+ 1 192.1383 0
  206.1177 C12H16NO2+ 1 206.1176 0.65
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  51.0228 138346.4 1
  56.0495 1256162.1 9
  77.0383 205044.6 1
  79.0543 885069.8 6
  91.0543 1950748.2 15
  93.0699 166247.2 1
  103.0542 427403.5 3
  105.0699 8495956 65
  106.0651 222065.7 1
  106.0777 1410318.4 10
  107.0729 228563 1
  107.0855 4218463 32
  115.0541 152407.6 1
  116.0622 212402.7 1
  117.0573 663180.8 5
  117.0698 647620.2 5
  118.0652 5394340.5 41
  119.073 502240 3
  119.0856 5234835.5 40
  120.0808 2699234.2 20
  121.0886 10938323 84
  121.1009 722177.2 5
  122.0964 544637.1 4
  123.0803 619312.7 4
  128.0621 423199.2 3
  129.0699 392176 3
  130.0652 3343387.8 25
  131.073 3526997 27
  131.0856 1157867.1 8
  132.0808 29526618 228
  133.0886 57021968 442
  134.0964 57874300 448
  135.1042 2292918.5 17
  143.0855 571515.4 4
  144.0808 2855087.2 22
  145.0887 32070226 248
  146.0965 13045477 101
  147.1043 1476556.5 11
  148.1121 126684184 982
  150.0914 6476268 50
  158.0966 850089 6
  159.1045 136512 1
  160.1121 128827800 999
  161.0836 1998175 15
  161.1201 772060.6 5
  162.1277 23940474 185
  164.107 3900216.2 30
  165.1149 3673873 28
  173.0834 166212.8 1
  176.1072 933785.2 7
  178.1227 12762116 98
  188.1069 204142.4 1
  192.1383 7898350.5 61
  206.1177 15349474 119
//