ACCESSION: MSBNK-Eawag-EQ500708
RECORD_TITLE: O-Des[2-aminoethyl]-O-carboxymethyl dehydroamlodipine; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-000i-0900000000-663a5d4363e3cf99d5c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.023 C5H3+ 1 63.0229 1.86
  74.0153 C6H2+ 1 74.0151 3.27
  75.0229 C6H3+ 1 75.0229 0.04
  76.0307 C6H4+ 1 76.0308 -1.2
  77.0386 C6H5+ 1 77.0386 -0.03
  87.0229 C7H3+ 1 87.0229 -0.59
  88.0309 C7H4+ 1 88.0308 1.56
  89.0386 C7H5+ 1 89.0386 0.32
  98.0151 C8H2+ 1 98.0151 0.47
  99.0229 C8H3+ 1 99.0229 -0.19
  102.0463 C8H6+ 1 102.0464 -0.61
  113.0386 C9H5+ 1 113.0386 0.21
  114.0466 C9H6+ 1 114.0464 1.7
  115.0541 C9H7+ 1 115.0542 -1.07
  123.0231 C10H3+ 1 123.0229 1.43
  124.0185 C9H2N+ 1 124.0182 2.64
  125.0384 C10H5+ 1 125.0386 -1.46
  126.0464 C10H6+ 1 126.0464 -0.2
  127.0541 C10H7+ 1 127.0542 -1.06
  128.0622 C10H8+ 1 128.0621 0.88
  137.0386 C11H5+ 1 137.0386 0.51
  138.0462 C11H6+ 1 138.0464 -1.12
  139.0542 C11H7+ 1 139.0542 -0.21
  140.0494 C10H6N+ 1 140.0495 -0.7
  140.0621 C11H8+ 1 140.0621 0.7
  149.0153 C9H6Cl+ 1 149.0153 0.23
  149.0386 C12H5+ 1 149.0386 -0.12
  150.0322 C5H9ClNO2+ 1 150.0316 3.66
  150.0464 C12H6+ 1 150.0464 0.01
  151.0413 C11H5N+ 1 151.0417 -2.28
  152.0492 C11H6N+ 1 152.0495 -1.84
  152.0624 C12H8+ 1 152.0621 2.26
  155.0612 C9H12Cl+ NA 155.0622 -6.55
  160.0075 C10H5Cl+ 1 160.0074 0.18
  164.0493 C12H6N+ 1 164.0495 -0.83
  165.0568 C12H7N+ 1 165.0573 -2.84
  166.0651 C12H8N+ 1 166.0651 0.13
  167.0493 C12H7O+ 2 167.0491 1.19
  167.0728 C12H9N+ 1 167.073 -0.76
  168.0576 C9H11ClN+ 2 168.0575 1.12
  173.0153 C11H6Cl+ 1 173.0153 0.01
  174.0107 C10H5ClN+ 2 174.0105 0.84
  177.0576 C13H7N+ 1 177.0573 1.89
  194.0595 C13H8NO+ 1 194.06 -2.81
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  63.023 1844138.6 22
  74.0153 702850.2 8
  75.0229 4668508.5 56
  76.0307 1796254.2 21
  77.0386 1527200 18
  87.0229 936243.9 11
  88.0309 1621997.8 19
  89.0386 4662493.5 56
  98.0151 890109.4 10
  99.0229 7483634 91
  102.0463 931193.9 11
  113.0386 7013153 85
  114.0466 4346857 52
  115.0541 6557606.5 79
  123.0231 1469300.9 17
  124.0185 642127.4 7
  125.0384 6402817 77
  126.0464 35804284 435
  127.0541 2321105.5 28
  128.0622 1422243.5 17
  137.0386 3465671.5 42
  138.0462 9750965 118
  139.0542 82134424 999
  140.0494 14721549 179
  140.0621 9735918 118
  149.0153 12238408 148
  149.0386 996899.6 12
  150.0322 1190915.6 14
  150.0464 13169803 160
  151.0413 4476698.5 54
  152.0492 778546.4 9
  152.0624 6682792.5 81
  155.0612 1385320.4 16
  160.0075 1317698.6 16
  164.0493 5311787.5 64
  165.0568 1730656.5 21
  166.0651 14810632 180
  167.0493 921859.6 11
  167.0728 4197998 51
  168.0576 654034.2 7
  173.0153 4876277 59
  174.0107 1007846.8 12
  177.0576 1929364.2 23
  179.06 995632.5 12
  194.0595 952311.3 11
//