ACCESSION: MSBNK-Eawag-EQ500505
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 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 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$SPLASH: splash10-01w0-9300000000-bdda9247e1ebc319b960
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.06
  58.0288 C2H4NO+ 1 58.0287 1.18
  58.0651 C3H8N+ 1 58.0651 0.11
  60.0444 C2H6NO+ 1 60.0444 -0.26
  74.06 C3H8NO+ 1 74.06 -0.25
  86.06 C4H8NO+ 1 86.06 -0.41
  88.0392 C3H6NO2+ 1 88.0393 -1.22
  101.0474 C4H7NO2+ 1 101.0471 2.89
  102.0549 C4H8NO2+ 1 102.055 -0.4
  104.0705 C4H10NO2+ 1 104.0706 -0.55
  114.055 C5H8NO2+ 1 114.055 0.43
  132.0655 C5H10NO3+ 1 132.0655 -0.06
  160.0606 C6H10NO4+ 1 160.0604 0.78
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  56.0495 36509264 585
  58.0288 1815066.8 29
  58.0651 825920.8 13
  60.0444 21440242 343
  74.06 41490120 665
  86.06 62276208 999
  88.0392 12829276 205
  101.0474 1811892.9 29
  102.0549 12981533 208
  104.0705 1790357.1 28
  114.055 21558632 345
  132.0655 33239774 533
  160.0606 1555304.8 24
//