ACCESSION: MSBNK-Eawag-EQ500705
RECORD_TITLE: O-Des[2-aminoethyl]-O-carboxymethyl dehydroamlodipine; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-0a59-0190000000-60d508b4cd015327528f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
139.0542 C11H7+ 1 139.0542 -0.54
161.0149 C10H6Cl+ 1 161.0153 -2.09
167.0729 C12H9N+ 1 167.073 -0.03
168.0568 C12H8O+ 2 168.057 -0.71
175.0307 C11H8Cl+ 1 175.0309 -0.9
177.0568 C13H7N+ 1 177.0573 -3.11
178.0648 C13H8N+ 1 178.0651 -1.7
187.0313 C12H8Cl+ 1 187.0309 2.03
189.0074 C9H3NO4+ NA 189.0057 9.01
194.0599 C13H8NO+ 1 194.06 -0.61
195.0454 C10H10ClNO+ 1 195.0445 4.14
195.0677 C13H9NO+ 1 195.0679 -0.9
200.0264 C12H7ClN+ 2 200.0262 1.12
201.0105 C12H6ClO+ 1 201.0102 1.55
202.0411 C15H6O+ 2 202.0413 -1.19
207.0674 C14H9NO+ 1 207.0679 -2.3
213.0098 C13H6ClO+ 1 213.0102 -1.75
214.005 C15H2O2+ 2 214.0049 0.43
215.0264 C13H8ClO+ 1 215.0258 2.71
222.0548 C14H8NO2+ 1 222.055 -0.8
223.0634 C14H9NO2+ 1 223.0628 2.71
228.0217 C13H7ClNO+ 2 228.0211 2.66
229.0041 C13H6ClO2+ 1 229.0051 -4.3
229.0294 C13H8ClNO+ 2 229.0289 2
230.0367 C13H9ClNO+ 2 230.0367 -0.05
231.0199 C13H8ClO2+ 1 231.0207 -3.57
232.0167 C12H7ClNO2+ 1 232.016 2.92
242.0366 C14H9ClNO+ 2 242.0367 -0.54
258.0316 C14H9ClNO2+ 2 258.0316 -0.12
271.0399 C15H10ClNO2+ 2 271.0395 1.59
286.027 C15H9ClNO3+ 2 286.0265 1.59
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
139.0542 2014412.2 18
161.0149 1478302.8 13
167.0729 11015264 101
168.0568 1967368.2 18
175.0307 3495483 32
177.0568 842353.8 7
178.0648 770813.4 7
187.0313 1602229 14
189.0074 2993838.2 27
194.0599 3475818 32
195.0454 1184288.2 10
195.0677 4248936 39
200.0264 3619532.5 33
201.0105 3072153 28
202.0411 906918.6 8
207.0674 1845946.2 17
213.0098 1366480.6 12
214.005 3046460 28
215.0264 1595061.1 14
222.0548 4271177.5 39
223.0634 2574039.5 23
228.0217 5627590.5 51
229.0041 1731280.8 15
229.0294 5757085 53
230.0367 80954760 747
231.0199 678610.1 6
232.0167 967687.3 8
242.0366 1959719.6 18
258.0316 108262968 999
271.0399 1204125.2 11
286.027 7002508 64
//
