ACCESSION: MSBNK-Eawag-EQ500506
RECORD_TITLE: Edetic acid (EDTA); LC-ESI-QFT; MS2; CE: 90%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 4.189 min

MS$FOCUSED_ION: BASE_PEAK 293.0978
MS$FOCUSED_ION: PRECURSOR_M/Z 293.0979
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 784123072
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$SPLASH: splash10-0abi-9100000000-8d64ce3c94177e057958
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0417 C3H5N+ 1 55.0417 1.43
  56.0495 C3H6N+ 1 56.0495 0.06
  58.0287 C2H4NO+ 1 58.0287 -0.47
  58.0651 C3H8N+ 1 58.0651 -1
  60.0444 C2H6NO+ 1 60.0444 -0.07
  74.06 C3H8NO+ 1 74.06 0.06
  86.06 C4H8NO+ 1 86.06 -0.59
  88.0394 C3H6NO2+ 1 88.0393 0.77
  101.0471 C4H7NO2+ 1 101.0471 0.02
  102.0549 C4H8NO2+ 1 102.055 -0.32
  114.0548 C5H8NO2+ 1 114.055 -1.38
  132.0654 C5H10NO3+ 1 132.0655 -0.76
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0417 1453369.8 25
  56.0495 57322256 999
  58.0287 4229542 73
  58.0651 1404017.4 24
  60.0444 18331694 319
  74.06 34755564 605
  86.0239 930151.8 16
  86.06 49576168 864
  88.0394 6758251.5 117
  101.0471 2382504.2 41
  102.0549 5627265.5 98
  114.0548 8486622 147
  132.0654 9887524 172
//