ACCESSION: MSBNK-Eawag-EQ500503
RECORD_TITLE: Edetic acid (EDTA); LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-01q9-1900000000-d601d6de9107c1947c30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.2
  60.0443 C2H6NO+ 1 60.0444 -1.03
  74.06 C3H8NO+ 1 74.06 -0.36
  86.06 C4H8NO+ 1 86.06 -0.14
  88.0393 C3H6NO2+ 1 88.0393 0.17
  102.055 C4H8NO2+ 1 102.055 0.65
  104.0705 C4H10NO2+ 1 104.0706 -0.84
  114.0549 C5H8NO2+ 1 114.055 -0.38
  132.0656 C5H10NO3+ 1 132.0655 0.51
  160.0605 C6H10NO4+ 1 160.0604 0.39
  247.0929 C9H15N2O6+ 1 247.0925 1.95
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.0495 1994507.4 14
  60.0443 3562695 25
  74.06 8011156 57
  86.06 13979158 99
  88.0393 16448173 117
  102.055 6131706 43
  104.0705 2172242 15
  114.0549 23381942 167
  132.0656 139816176 999
  160.0605 85610312 611
  247.0929 987599.2 7
//