ACCESSION: MSBNK-Eawag-EQ500551
RECORD_TITLE: Edetic acid (EDTA); LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0006-0090000000-8fe26b39786ca79eac96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.0403 C3H6NO2- 1 88.0404 -1.2
  157.0981 C7H13N2O2- 1 157.0983 -0.88
  159.1138 C7H15N2O2- 1 159.1139 -0.56
  187.0728 C7H11N2O4- 1 187.0724 1.98
  201.0882 C8H13N2O4- 1 201.0881 0.54
  203.1041 C8H15N2O4- 1 203.1037 1.92
  229.0829 C9H13N2O5- 1 229.083 -0.52
  247.0934 C9H15N2O6- 1 247.0936 -0.51
  273.0729 C10H13N2O7- 1 273.0728 0.18
  291.0835 C10H15N2O8- 1 291.0834 0.27
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  88.0403 638784.2 4
  157.0981 379876.6 2
  159.1138 2854895.5 20
  187.0728 430184.3 3
  201.0882 1078111.9 7
  203.1041 1584991.4 11
  229.0829 788557.7 5
  247.0934 3431180 24
  273.0729 13001492 92
  291.0835 139956016 999
//