ACCESSION: MSBNK-Eawag-EQ323354
RECORD_TITLE: CGA62826 (2-[2,6-dimethylphenyl)-methoxyacetylamino]propionic acid; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 264.1239
MS$FOCUSED_ION: PRECURSOR_M/Z 264.1241
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$SPLASH: splash10-008m-2900000000-7d9f1b5db31137335e44
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0188 C3H3O- 1 55.0189 -1.79
  57.0346 C3H5O- 1 57.0346 0.55
  58.006 C2H2O2- 1 58.006 -0.14
  66.035 C4H4N- 1 66.0349 1.47
  69.0346 C4H5O- 1 69.0346 -0.41
  71.0139 C3H3O2- 1 71.0139 1.09
  72.0217 C3H4O2- 1 72.0217 0.58
  72.9931 C2HO3- 1 72.9931 -0.24
  73.0298 C3H5O2- 1 73.0295 3.93
  85.0295 C4H5O2- 1 85.0295 0.44
  87.0451 C4H7O2- 1 87.0452 -0.15
  88.0404 C3H6NO2- 1 88.0404 0.32
  89.0245 C3H5O3- 1 89.0244 0.48
  101.0609 C5H9O2- 1 101.0608 0.46
  105.0709 C8H9- 1 105.071 -0.32
  106.0662 C7H8N- 1 106.0662 -0.12
  110.0248 C5H4NO2- 1 110.0248 0.44
  116.0507 C8H6N- 1 116.0506 0.84
  120.0819 C8H10N- 1 120.0819 0.48
  121.066 C8H9O- 1 121.0659 0.59
  129.0585 C9H7N- 1 129.0584 0.56
  130.0663 C9H8N- 1 130.0662 0.29
  132.0819 C9H10N- 1 132.0819 -0.02
  142.0661 C10H8N- 1 142.0662 -1.15
  143.0741 C10H9N- 1 143.074 0.29
  144.0819 C10H10N- 1 144.0819 0.33
  145.0532 C9H7NO- 1 145.0533 -0.43
  146.0612 C9H8NO- 1 146.0611 0.7
  146.0976 C10H12N- 1 146.0975 0.6
  148.0771 C9H10NO- 1 148.0768 1.98
  148.1133 C10H14N- 1 148.1132 0.92
  156.082 C11H10N- 1 156.0819 0.49
  158.0612 C10H8NO- 1 158.0611 0.14
  159.0694 C10H9NO- 1 159.069 2.56
  160.0767 C10H10NO- 1 160.0768 -0.67
  170.0976 C12H12N- 1 170.0975 0.75
  172.077 C11H10NO- 1 172.0768 1.12
  174.0924 C11H12NO- 1 174.0924 -0.04
  175.0642 C10H9NO2- 1 175.0639 1.9
  176.0717 C10H10NO2- 1 176.0717 0.16
  177.0793 C10H11NO2- 1 177.0795 -1.06
  192.1031 C11H14NO2- 1 192.103 0.72
  204.1029 C12H14NO2- 1 204.103 -0.31
  205.111 C12H15NO2- 1 205.1108 0.94
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  55.0188 63663.3 5
  57.0346 816223.9 66
  58.006 172367.8 14
  66.035 117328.7 9
  69.0346 32994.3 2
  71.0139 352157.8 28
  72.0217 15044.5 1
  72.9931 29322.6 2
  73.0298 17975.2 1
  85.0295 9017319 738
  87.0451 167845.8 13
  88.0404 644371.8 52
  89.0245 3037501.5 248
  101.0609 25024.2 2
  105.0709 63629.7 5
  106.0662 17221.5 1
  110.0248 67556.9 5
  116.0507 71094 5
  120.0819 3669274.5 300
  121.066 4996448.5 408
  129.0585 70808.8 5
  130.0663 12205560 999
  132.0819 821080.2 67
  142.0661 94309.9 7
  143.0741 214809.9 17
  144.0819 5636590 461
  145.0532 74675.3 6
  146.0612 1468754.9 120
  146.0976 4469453.5 365
  148.0771 218959.5 17
  148.1133 2004882.9 164
  156.082 57059.2 4
  158.0612 1216657 99
  159.0694 16086.1 1
  160.0767 64492.4 5
  170.0976 84636 6
  172.077 89217.8 7
  174.0924 3094159.5 253
  175.0642 20000 1
  176.0717 484725.2 39
  177.0793 94519.7 7
  192.1031 4750192 388
  204.1029 60408.6 4
  205.111 18672.9 1
//