ACCESSION: MSBNK-Eawag-EQ500555
RECORD_TITLE: Edetic acid (EDTA); 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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$SPLASH: splash10-000i-9100000000-e0dc05f43563eef7a848
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0061 C2H2O2- 1 58.006 0.4
  59.0139 C2H3O2- 1 59.0139 1.12
  74.0246 C2H4NO2- 1 74.0248 -2.28
  75.0088 C2H3O3- 1 75.0088 0.34
  86.025 C3H4NO2- 1 86.0248 2.78
  88.0404 C3H6NO2- 1 88.0404 -0.25
  100.0405 C4H6NO2- 1 100.0404 1.32
  129.0671 C5H9N2O2- 1 129.067 0.88
  143.0827 C6H11N2O2- 1 143.0826 1.04
  145.0985 C6H13N2O2- 1 145.0983 1.49
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  58.0061 1540980.5 123
  59.0139 618908.6 49
  74.0246 740760.8 59
  75.0088 1216329.2 97
  86.025 1692229.6 136
  88.0404 12421065 999
  100.0405 314010.7 25
  129.0671 517528.6 41
  143.0827 976925.2 78
  145.0985 1156842.5 93
//