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MassBank Record: MSBNK-Eawag_Additional_Specs-ET160103

PRI_275.1391_17.2; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

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

ACCESSION: MSBNK-Eawag_Additional_Specs-ET160103
RECORD_TITLE: PRI_275.1391_17.2; LC-ESI-QFT; MS2; CE: 45; 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 1601

CH$NAME: PRI_275.1391_17.2
CH$NAME: 8-(3-carboxy-1-methylpropylamino)-6-methoxyquinoline
CH$NAME: 4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H18N2O3
CH$EXACT_MASS: 274.1317
CH$SMILES: COC1=CC2=CC=CN=C2C(NC(C)CCC(O)=O)=C1
CH$IUPAC: InChI=1S/C15H18N2O3/c1-10(5-6-14(18)19)17-13-9-12(20-2)8-11-4-3-7-16-15(11)13/h3-4,7-10,17H,5-6H2,1-2H3,(H,18,19)
CH$LINK: CAS 816-90-0
CH$LINK: PUBCHEM CID:127542
CH$LINK: INCHIKEY KIMKJIXTIWKABF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 113154
CH$LINK: COMPTOX DTXSID40891676

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 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 16.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 275.139
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$SPLASH: splash10-0a6r-7790000000-735f79e3f52a683ccb7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.24
  57.0699 C4H9+ 1 57.0699 1.11
  59.0492 C3H7O+ 1 59.0491 0.32
  60.0808 C3H10N+ 1 60.0808 -0.26
  69.07 C5H9+ 1 69.0699 1.5
  81.0699 C6H9+ 1 81.0699 0.66
  83.049 C5H7O+ 1 83.0491 -1.1
  83.0854 C6H11+ 1 83.0855 -1.89
  85.1014 C6H13+ 1 85.1012 2.27
  95.0854 C7H11+ 1 95.0855 -1.02
  101.0596 C5H9O2+ 1 101.0597 -0.75
  107.0856 C8H11+ 1 107.0855 0.4
  111.0803 C7H11O+ 1 111.0804 -0.91
  175.0866 C10H11N2O+ 1 175.0866 0.35
  239.1179 C15H15N2O+ 1 239.1179 0.09
  257.1284 C15H17N2O2+ 1 257.1285 -0.41
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.0542 18360.4 252
  57.0699 11140.5 153
  59.0492 3631.1 49
  60.0808 5088.4 69
  69.07 6927.5 95
  81.0699 1049.1 14
  83.049 11624.1 159
  83.0854 7366.6 101
  85.1014 1972.7 27
  95.0854 3567 49
  101.0596 11095.7 152
  107.0856 1336.1 18
  111.0803 1687.2 23
  175.0866 55974.9 769
  239.1179 7736.3 106
  257.1284 72631.1 999
//

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