ACCESSION: MSBNK-Eawag-EQ500707
RECORD_TITLE: O-Des[2-aminoethyl]-O-carboxymethyl dehydroamlodipine; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-00n0-0900000000-da8a94b7ae5bea1361f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0229 C6H3+ 1 75.0229 0.24
  99.023 C8H3+ 1 99.0229 0.73
  113.0385 C9H5+ 1 113.0386 -0.33
  114.0459 C9H6+ 1 114.0464 -4.58
  115.0543 C9H7+ 1 115.0542 0.39
  125.0387 C10H5+ 1 125.0386 1.04
  126.0463 C10H6+ 1 126.0464 -0.74
  127.0541 C10H7+ 1 127.0542 -0.94
  138.0463 C11H6+ 1 138.0464 -0.68
  139.0542 C11H7+ 1 139.0542 -0.21
  140.0493 C10H6N+ 1 140.0495 -1.46
  140.0622 C11H8+ 1 140.0621 1.02
  149.0153 C9H6Cl+ 1 149.0153 0.03
  150.0333 C11H4N+ 1 150.0338 -3.43
  150.0463 C12H6+ 1 150.0464 -0.6
  151.0416 C11H5N+ 1 151.0417 -0.05
  151.0546 C12H7+ 1 151.0542 2.76
  152.0621 C12H8+ 1 152.0621 0.25
  160.007 C10H5Cl+ 1 160.0074 -2.78
  161.0155 C10H6Cl+ 1 161.0153 1.42
  164.0496 C12H6N+ 1 164.0495 0.47
  165.057 C12H7N+ 1 165.0573 -2.1
  166.0651 C12H8N+ 1 166.0651 -0.14
  167.0729 C12H9N+ 1 167.073 -0.58
  168.0576 C9H11ClN+ 2 168.0575 1.12
  173.0153 C11H6Cl+ 1 173.0153 0.28
  174.0104 C10H5ClN+ 2 174.0105 -0.56
  175.0312 C11H8Cl+ 1 175.0309 1.8
  177.0575 C13H7N+ 1 177.0573 1.11
  185.0158 C12H6Cl+ 1 185.0153 2.91
  194.0596 C13H8NO+ 1 194.06 -2.26
  195.0676 C13H9NO+ 1 195.0679 -1.13
  200.0264 C12H7ClN+ 2 200.0262 1.2
  201.0107 C12H6ClO+ 1 201.0102 2.53
  201.0342 C12H8ClN+ 2 201.034 0.91
  202.0187 C12H7ClO+ 1 202.018 3.45
  204.0212 C11H7ClNO+ 2 204.0211 0.48
  214.0061 C12H5ClNO+ 1 214.0054 3
  229.0296 C13H8ClNO+ 1 229.0289 3.27
  230.0365 C13H9ClNO+ 2 230.0367 -0.84
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  75.0229 590124 11
  99.023 900649.2 18
  113.0385 907887.2 18
  114.0459 898392.8 18
  115.0543 3277013.8 66
  125.0387 5230371.5 105
  126.0463 29338110 591
  127.0541 1520277 30
  138.0463 4183545.5 84
  139.0542 49534280 999
  140.0493 8811091 177
  140.0622 15668116 315
  149.0153 12967185 261
  150.0333 976255.8 19
  150.0463 6599267 133
  151.0416 4762376 96
  151.0546 2072793.6 41
  152.0621 11691853 235
  160.007 859351.1 17
  161.0155 4160116.8 83
  164.0496 3505697 70
  165.057 2036705.2 41
  166.0651 22115188 446
  167.0729 21970050 443
  168.0576 6283450 126
  173.0153 10347346 208
  174.0104 2203857 44
  175.0312 5623115 113
  177.0575 4204206 84
  185.0158 1803900.8 36
  189.0233 3358205.5 67
  194.0596 3664259.8 73
  195.0676 3331532.2 67
  200.0264 1749221.2 35
  201.0107 1015055.6 20
  201.0342 2189820 44
  202.0187 1831067.1 36
  204.0212 1068835.9 21
  214.0061 1940636.4 39
  229.0296 4018235.8 81
  230.0365 5375357.5 108
//