ACCESSION: MSBNK-Eawag-EQ500704
RECORD_TITLE: O-Des[2-aminoethyl]-O-carboxymethyl dehydroamlodipine; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-0a4i-0090000000-15645b2c7ca86f40ed40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
152.062 C12H8+ 1 152.0621 -0.15
167.0727 C12H9N+ 1 167.073 -1.68
187.0301 C12H8Cl+ 1 187.0309 -4.25
194.0596 C13H8NO+ 1 194.06 -2.5
201.0091 C12H6ClO+ NA 201.0102 -5.51
207.0668 C14H9NO+ 1 207.0679 -4.95
214.0419 C13H9ClN+ 2 214.0418 0.32
215.0248 C13H8ClO+ 1 215.0258 -4.53
222.055 C14H8NO2+ 1 222.055 0.37
223.0383 C14H7O3+ 1 223.039 -2.87
223.0633 C14H9NO2+ 1 223.0628 2.51
228.0214 C13H7ClNO+ 2 228.0211 1.66
229.0041 C13H6ClO2+ 1 229.0051 -4.44
229.0294 C13H8ClNO+ 2 229.0289 2.2
230.0366 C13H9ClNO+ 2 230.0367 -0.38
242.0373 C14H9ClNO+ 2 242.0367 2.29
254.081 C15H12NO3+ 1 254.0812 -0.77
258.0316 C14H9ClNO2+ 2 258.0316 -0.24
271.0386 C18H7O3+ 2 271.039 -1.23
286.0266 C15H9ClNO3+ 2 286.0265 0.09
290.0587 C15H13ClNO3+ 2 290.0578 3.09
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
152.062 1096231 6
167.0727 1390369.2 7
187.0301 866674.9 4
194.0596 1105419.6 6
201.0091 1230346 6
207.0668 1234803 6
214.0419 681083.6 3
215.0248 1869920 10
222.055 3337902.2 18
223.0383 1991159.6 11
223.0633 1470711.2 8
228.0214 5101688 28
229.0041 2169436 12
229.0294 1652939.2 9
230.0366 33605084 186
242.0373 3830405.5 21
254.081 797284.2 4
258.0316 180361104 999
271.0386 713373.2 3
286.0266 86373224 478
290.0587 1379818.5 7
//
