ACCESSION: MSBNK-Eawag-EQ500554
RECORD_TITLE: Edetic acid (EDTA); 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 5005
CH$NAME: Edetic acid (EDTA)
CH$NAME: Edetic acid
CH$NAME: 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H16N2O8
CH$EXACT_MASS: 292.0907
CH$SMILES: C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
CH$IUPAC: InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
CH$LINK: CAS
60-00-4
CH$LINK: KEGG
C00284
CH$LINK: PUBCHEM
CID:6049
CH$LINK: INCHIKEY
KCXVZYZYPLLWCC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5826
CH$LINK: COMPTOX
DTXSID6022977
AC$INSTRUMENT: Orbitrap Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 4.243 min
MS$FOCUSED_ION: BASE_PEAK 291.0834
MS$FOCUSED_ION: PRECURSOR_M/Z 291.0834
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 339100352
MS$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$SPLASH: splash10-000i-9600000000-099b0c36ae4f1f6ea4e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0061 C2H2O2- 1 58.006 1.72
59.0139 C2H3O2- 1 59.0139 0.86
75.0088 C2H3O3- 1 75.0088 -0.17
86.0248 C3H4NO2- 1 86.0248 0.12
88.0404 C3H6NO2- 1 88.0404 0.19
100.0403 C4H6NO2- 1 100.0404 -1.43
101.0483 C4H7NO2- 1 101.0482 1.07
114.0562 C5H8NO2- 1 114.0561 1.48
129.0668 C5H9N2O2- 1 129.067 -1.37
131.0825 C5H11N2O2- 1 131.0826 -0.63
132.0305 C4H6NO4- 1 132.0302 2.16
143.0827 C6H11N2O2- 1 143.0826 0.4
145.0983 C6H13N2O2- 1 145.0983 0.12
157.0983 C7H13N2O2- 1 157.0983 0
159.114 C7H15N2O2- 1 159.1139 0.69
171.0781 C7H11N2O3- 1 171.0775 3.29
187.0719 C7H11N2O4- 1 187.0724 -2.84
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
58.0061 922333.2 52
59.0139 627188 35
75.0088 1942968 109
86.0248 1990136.4 112
88.0404 17659748 999
100.0403 627759 35
101.0483 674706.3 38
114.0562 1029503.4 58
129.0668 1485761.2 84
131.0825 638566.7 36
132.0305 1040323.7 58
143.0827 1917193.4 108
145.0983 2596736.2 146
157.0983 4072877.2 230
159.114 1056714.1 59
171.0781 1054897.1 59
187.0719 338746.2 19
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