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MassBank Record: ET080304

LID_265.1546_9.2; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ET080304
RECORD_TITLE: LID_265.1546_9.2; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
COMMENT: CONFIDENCE Tentative identification: most likely structure (Level 3)
COMMENT: INTERNAL_ID 803

CH$NAME: LID_265.1546_9.2
CH$NAME: 2-[[2-(diethylamino)acetyl]amino]-3-methylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C14H20N2O3
CH$EXACT_MASS: 264.1474
CH$SMILES: O=C(Nc1c(C)cccc1C(=O)O)CN(CC)CC
CH$IUPAC: InChI=1S/C14H20N2O3/c1-4-16(5-2)9-12(17)15-13-10(3)7-6-8-11(13)14(18)19/h6-8H,4-5,9H2,1-3H3,(H,15,17)(H,18,19)
CH$LINK: PUBCHEM CID:19938477
CH$LINK: INCHIKEY ADEUTXKFSFCDGG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14247648
CH$LINK: COMPTOX DTXSID40891590

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 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0598
MS$FOCUSED_ION: PRECURSOR_M/Z 265.1547
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 1.99.7

PK$SPLASH: splash10-000i-9000000000-ea59b532002a96dc392b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.018 C3H3O+ 1 55.0178 2.71
  55.0543 C4H7+ 1 55.0542 1.15
  57.0698 C4H9+ 1 57.0699 -0.82
  58.0652 C3H8N+ 1 58.0651 1.97
  59.0491 C3H7O+ 1 59.0491 -0.02
  67.0542 C5H7+ 1 67.0542 -1.14
  69.07 C5H9+ 1 69.0699 1.93
  72.0444 C3H6NO+ 1 72.0444 0.69
  73.0283 C3H5O2+ 1 73.0284 -1.86
  79.0544 C6H7+ 1 79.0542 2.7
  81.0699 C6H9+ 1 81.0699 0.66
  86.0965 C5H12N+ 1 86.0964 0.98
  87.0441 C4H7O2+ 1 87.0441 0.85
  91.0543 C7H7+ 1 91.0542 0.81
  93.0698 C7H9+ 1 93.0699 -0.39
  95.0857 C7H11+ 1 95.0855 1.4
  100.0757 C5H10NO+ 1 100.0757 -0.3
  105.07 C8H9+ 1 105.0699 1.55
  107.0856 C8H11+ 1 107.0855 0.68
  109.1013 C8H13+ 1 109.1012 1.5
  115.0393 C5H7O3+ 1 115.039 2.52
  119.0861 C9H11+ 1 119.0855 4.9
  121.1012 C9H13+ 1 121.1012 0.11
  159.117 C12H15+ 1 159.1168 1.15
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  55.018 3572.8 8
  55.0543 801 1
  57.0698 4497.9 10
  58.0652 35075 82
  59.0491 3309.3 7
  67.0542 1160.8 2
  69.07 1838 4
  72.0444 15206.4 35
  73.0283 1445 3
  79.0544 1286 3
  81.0699 3772.3 8
  86.0965 422981.9 999
  87.0441 3569.4 8
  91.0543 1611.8 3
  93.0698 1243.7 2
  95.0857 1450.8 3
  100.0757 7522.6 17
  105.07 1609.7 3
  107.0856 1806.5 4
  109.1013 1009.7 2
  115.0393 925.6 2
  119.0861 1729.3 4
  121.1012 1298.8 3
  159.117 943.7 2
//

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