ACCESSION: MSBNK-Eawag-EQ500703
RECORD_TITLE: O-Des[2-aminoethyl]-O-carboxymethyl dehydroamlodipine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2021.03.16
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 5007

CH$NAME: O-Des[2-aminoethyl]-O-carboxymethyl dehydroamlodipine
CH$NAME: 2-((4-(2-Chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-2-pyridyl)methoxy)acetic acid
CH$NAME: 2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methylpyridin-2-yl]methoxy]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₀ClNO₇
CH$EXACT_MASS: 421.0928
CH$SMILES: CCOC(=O)C1=C(C(=C(N=C1COCC(=O)O)C)C(=O)OC)C2=CC=CC=C2Cl
CH$IUPAC: InChI=1S/C20H20ClNO7/c1-4-29-20(26)18-14(9-28-10-15(23)24)22-11(2)16(19(25)27-3)17(18)12-7-5-6-8-13(12)21/h5-8H,4,9-10H2,1-3H3,(H,23,24)
CH$LINK: CAS 113994-45-9
CH$LINK: PUBCHEM CID:14271878
CH$LINK: INCHIKEY WYLSEDHKQJBUIA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 32698294
CH$LINK: COMPTOX DTXSID50150625

AC$INSTRUMENT: Orbitrap Exploris 240 Thermo Scientific
AC$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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z NA-NA
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis C18 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 100/0 at 1.5 min, 5/95 at 18.5 min, 5/95 at 28.5 min, 100/0 at 29 min, 100/0 at 33 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.434 min

MS$FOCUSED_ION: BASE_PEAK 422.0997
MS$FOCUSED_ION: PRECURSOR_M/Z 422.1001
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 667762176
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 2.99.4

PK$SPLASH: splash10-000i-0090000000-4ce5260bbb8f0dfa6bd3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  230.0364 C16H6O2+ 2 230.0362 0.61
  258.0316 C14H9ClNO2+ 2 258.0316 -0.24
  286.0264 C15H9ClNO3+ 2 286.0265 -0.44
  287.0293 C12H12ClO6+ NA 287.0317 -8.37
  290.0596 C15H13ClNO3+ NA 290.0578 6.04
  314.0572 C20H10O4+ 2 314.0574 -0.62
  318.0531 C16H13ClNO4+ 2 318.0528 0.92
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  230.0364 1647339.6 5
  258.0316 51584572 174
  286.0264 295413216 999
  287.0293 1592029.5 5
  290.0596 871913.3 2
  314.0572 1579885.4 5
  318.0531 14901244 50
//