ACCESSION: MSBNK-Eawag-EQ323303
RECORD_TITLE: CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-03dj-0910000000-6abfa42cce29c38cf9c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.44
  91.0541 C7H7+ 1 91.0542 -1.5
  105.0698 C8H9+ 1 105.0699 -0.35
  107.0856 C8H11+ 1 107.0855 0.5
  118.0651 C8H8N+ 1 118.0651 -0.22
  119.0856 C9H11+ 1 119.0855 0.78
  120.0807 C8H10N+ 1 120.0808 -0.21
  121.0886 C8H11N+ 1 121.0886 0.24
  122.0965 C8H12N+ 1 122.0964 1.02
  130.0649 C9H8N+ 1 130.0651 -1.5
  131.0729 C9H9N+ 1 131.073 -0.08
  132.0808 C9H10N+ 1 132.0808 -0.04
  133.0886 C9H11N+ 1 133.0886 0.07
  134.0964 C9H12N+ 1 134.0964 0.11
  135.1042 C9H13N+ 1 135.1043 -0.75
  144.0805 C10H10N+ 1 144.0808 -1.91
  145.0886 C10H11N+ 1 145.0886 0.13
  146.0965 C10H12N+ 1 146.0964 0.17
  147.1042 C10H13N+ 1 147.1043 -0.35
  148.1121 C10H14N+ 1 148.1121 -0.11
  150.0914 C9H12NO+ 1 150.0913 0.4
  158.0966 C11H12N+ 1 158.0964 1.1
  160.1121 C11H14N+ 1 160.1121 0.03
  161.0835 C10H11NO+ 1 161.0835 -0.03
  161.12 C11H15N+ 1 161.1199 0.49
  162.1277 C11H16N+ 1 162.1277 -0.22
  164.107 C10H14NO+ 1 164.107 0.36
  165.1148 C10H15NO+ 1 165.1148 0.21
  176.1071 C11H14NO+ 1 176.107 0.39
  178.1227 C11H16NO+ 1 178.1226 0.11
  188.1069 C12H14NO+ 1 188.107 -0.27
  192.1383 C12H18NO+ 1 192.1383 -0.11
  194.1175 C11H16NO2+ 1 194.1176 -0.23
  206.1176 C12H16NO2+ 1 206.1176 0.46
  220.1333 C13H18NO2+ 1 220.1332 0.2
  266.1385 C14H20NO4+ 1 266.1387 -0.54
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  56.0495 748968.1 3
  91.0541 515279.7 2
  105.0698 1428080.1 6
  107.0856 1496358.4 6
  118.0651 739314.6 3
  119.0856 1321102.1 5
  120.0807 728099.7 3
  121.0886 9016771 38
  122.0965 538864.1 2
  130.0649 464892 1
  131.0729 893815.8 3
  132.0808 6799714 28
  133.0886 44334940 188
  134.0964 46169160 196
  135.1042 2022857.9 8
  144.0805 246081.6 1
  145.0886 8649754 36
  146.0965 16183593 68
  147.1042 243917.6 1
  148.1121 140009888 594
  150.0914 5419412 23
  158.0966 257499.3 1
  160.1121 235246736 999
  161.0835 2406277.8 10
  161.12 457678.5 1
  162.1277 35465148 150
  164.107 2782793.5 11
  165.1148 31836066 135
  176.1071 2183792 9
  178.1227 51186720 217
  188.1069 2695862 11
  192.1383 115070672 488
  194.1175 2144891.8 9
  206.1176 99573952 422
  220.1333 11897976 50
  266.1385 246585.5 1
//