ACCESSION: MSBNK-Eawag-EQ500751
RECORD_TITLE: O-Des[2-aminoethyl]-O-carboxymethyl dehydroamlodipine; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-05fr-5062900000-322a05c092cf2e4af471
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.63
  228.0588 C14H11ClN- 2 228.0586 1.22
  236.0706 C15H10NO2- 2 236.0717 -4.46
  254.0378 C15H9ClNO- 2 254.0378 -0.03
  255.0466 C15H10ClNO- 1 255.0456 3.75
  256.0535 C15H11ClNO- 2 256.0535 0.04
  270.0331 C15H9ClNO2- 2 270.0327 1.52
  272.0489 C15H11ClNO2- 2 272.0484 1.86
  274.0641 C15H13ClNO2- 2 274.064 0.19
  286.0644 C16H13ClNO2- 2 286.064 1.27
  302.0597 C16H13ClNO3- 2 302.0589 2.48
  316.0752 C17H15ClNO3- 2 316.0746 1.79
  330.0539 C17H13ClNO4- 2 330.0539 0.27
  348.0637 C20H12O6- 2 348.0639 -0.74
  360.0645 C18H15ClNO5- 1 360.0644 0.22
  361.0722 C18H16ClNO5- 1 361.0722 -0.07
  376.0963 C19H19ClNO5- 1 376.0957 1.54
  420.0857 C20H19ClNO7- 1 420.0856 0.41
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  59.0138 1917830 592
  228.0588 20374.9 6
  236.0706 16864.2 5
  254.0378 1197461 370
  255.0466 15411.4 4
  256.0535 234726.7 72
  270.0331 44650.3 13
  272.0489 90525 27
  274.0641 439967.4 136
  286.0644 154149.8 47
  302.0597 13795.5 4
  316.0752 37038.4 11
  330.0539 442423.1 136
  348.0637 48953.7 15
  360.0645 69044.2 21
  361.0722 164429.2 50
  376.0963 36009.8 11
  420.0857 3230937.2 999
//