ACCESSION: MSBNK-Eawag-EQ500752
RECORD_TITLE: O-Des[2-aminoethyl]-O-carboxymethyl dehydroamlodipine; LC-ESI-QFT; MS2; CE: 30%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 18.423 min

MS$FOCUSED_ION: BASE_PEAK 420.0855
MS$FOCUSED_ION: PRECURSOR_M/Z 420.0856
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14212248
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$SPLASH: splash10-0a4i-9040000000-868f746eea0f9e67b27b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.63
  224.0729 C14H10NO2- NA 224.0717 5.15
  228.0579 C17H8O- 2 228.0581 -0.79
  242.0381 C14H9ClNO- 2 242.0378 1.28
  254.0379 C15H9ClNO- 2 254.0378 0.27
  255.0455 C15H10ClNO- 2 255.0456 -0.56
  256.0173 C14H7ClNO2- 2 256.0171 1.03
  256.0536 C15H11ClNO- 2 256.0535 0.64
  270.0333 C15H9ClNO2- 2 270.0327 1.97
  274.0641 C15H13ClNO2- 2 274.064 0.31
  295.0857 C17H13NO4- 1 295.085 2.44
  302.0607 C16H13ClNO3- NA 302.0589 5.71
  316.0365 C13H13ClO7- 2 316.0355 2.96
  330.0547 C17H13ClNO4- 2 330.0539 2.58
  346.0868 C18H17ClNO4- 1 346.0852 4.86
  360.0635 C18H15ClNO5- 1 360.0644 -2.66
  361.0741 C18H16ClNO5- NA 361.0722 5.09
  362.0799 C18H17ClNO5- 1 362.0801 -0.44
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  59.0138 2975756 999
  224.0729 18535.8 6
  228.0579 24791 8
  242.0381 39067.9 13
  254.0379 789107.5 264
  255.0455 31542.5 10
  256.0173 39507.6 13
  256.0536 156315.9 52
  270.0333 41494.3 13
  274.0641 327887.2 110
  295.0857 18834.6 6
  302.0607 27973.1 9
  316.0365 23344.9 7
  330.0547 22951.5 7
  346.0868 36754.9 12
  360.0635 50265.1 16
  361.0741 26030.9 8
  362.0799 14278.7 4
//