ACCESSION: MSBNK-Eawag-EQ500706
RECORD_TITLE: O-Des[2-aminoethyl]-O-carboxymethyl dehydroamlodipine; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00lr-0890000000-1935227bceb2e144e72c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0539 C9H7+ 1 115.0542 -2.73
  126.0464 C10H6+ 1 126.0464 -0.32
  139.0544 C11H7+ 1 139.0542 0.89
  140.0495 C10H6N+ 1 140.0495 0.17
  140.0624 C11H8+ 1 140.0621 2.33
  149.015 C9H6Cl+ 1 149.0153 -1.71
  150.0463 C12H6+ 1 150.0464 -0.71
  152.0621 C12H8+ 1 152.0621 0.35
  161.0146 C10H6Cl+ 1 161.0153 -4.08
  162.0236 C10H7Cl+ 1 162.0231 3.4
  165.0564 C6H12ClNO2+ NA 165.0551 7.95
  166.065 C12H8N+ 1 166.0651 -0.7
  167.0502 C9H10ClN+ 1 167.0496 3.3
  167.0729 C12H9N+ 1 167.073 -0.12
  168.0569 C12H8O+ 2 168.057 -0.16
  173.0154 C11H6Cl+ 1 173.0153 0.63
  175.0309 C11H8Cl+ 1 175.0309 -0.29
  177.0576 C13H7N+ 1 177.0573 1.72
  178.0654 C13H8N+ 1 178.0651 1.3
  179.0733 C13H9N+ 1 179.073 2.09
  185.0155 C12H6Cl+ 1 185.0153 1.34
  189.0089 C11H6ClO+ NA 189.0102 -6.45
  189.0225 C13H3NO+ NA 189.0209 8.14
  193.0531 C13H7NO+ 1 193.0522 4.5
  194.0599 C13H8NO+ 1 194.06 -0.77
  195.0445 C10H10ClNO+ 2 195.0445 -0.32
  195.0682 C13H9NO+ 1 195.0679 1.92
  200.0264 C12H7ClN+ 2 200.0262 1.2
  201.0102 C12H6ClO+ 1 201.0102 0.03
  201.0346 C12H8ClN+ 1 201.034 3.34
  203.0262 C12H8ClO+ 1 203.0258 1.65
  214.0052 C12H5ClNO+ 2 214.0054 -1.14
  222.0551 C14H8NO2+ 1 222.055 0.44
  223.0388 C14H7O3+ 2 223.039 -0.96
  223.0638 C14H9NO2+ 1 223.0628 4.77
  228.021 C13H7ClNO+ 2 228.0211 -0.48
  229.0022 C11H3NO5+ NA 229.0006 7.26
  229.0291 C13H8ClNO+ 2 229.0289 0.87
  230.0368 C13H9ClNO+ 2 230.0367 0.28
  232.0167 C12H7ClNO2+ 1 232.016 2.98
  258.0317 C14H9ClNO2+ 2 258.0316 0.24
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  115.0539 744821.7 11
  126.0464 5846167.5 89
  139.0544 8905168 136
  140.0495 2383883 36
  140.0624 2393928.8 36
  149.015 3288104.2 50
  150.0463 868083.5 13
  152.0621 8270285.5 127
  161.0146 4590573 70
  162.0236 734538.4 11
  165.0564 635521.1 9
  166.065 8820670 135
  167.0502 1718692.2 26
  167.0729 26559104 408
  168.0569 6345701 97
  173.0154 4838963 74
  175.0309 10731048 164
  177.0576 2857470.8 43
  178.0654 1517897.8 23
  179.0733 1318962 20
  185.0155 1389255.4 21
  189.0089 3250417.2 49
  189.0225 3916331.8 60
  193.0531 1547085.2 23
  194.0599 4115277.8 63
  195.0445 1888867.1 29
  195.0682 6427123 98
  200.0264 5013960.5 77
  201.0102 4904030 75
  201.0346 1801380.4 27
  203.0262 2510809.2 38
  214.0052 3712161.2 57
  222.0551 2087260.4 32
  223.0388 1210842.6 18
  223.0638 1433876.8 22
  228.021 1956737.4 30
  229.0022 785750 12
  229.0291 10457301 160
  230.0368 64976516 999
  232.0167 1766151.1 27
  258.0317 26785944 411
//