ACCESSION: MSBNK-Eawag-EQ500552
RECORD_TITLE: Edetic acid (EDTA); LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0a4l-1690000000-28afc9972f19670cf1bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.0087 C2H3O3- 1 75.0088 -1.18
86.0249 C3H4NO2- 1 86.0248 1.98
88.0404 C3H6NO2- 1 88.0404 0.01
114.056 C5H8NO2- 1 114.0561 -0.33
115.0642 C5H9NO2- 1 115.0639 2.65
131.0824 C5H11N2O2- 1 131.0826 -1.45
132.0306 C4H6NO4- 1 132.0302 2.5
141.1033 C7H13N2O- 1 141.1033 -0.11
143.0827 C6H11N2O2- 1 143.0826 0.4
145.0982 C6H13N2O2- 1 145.0983 -0.09
157.0983 C7H13N2O2- 1 157.0983 0
159.1139 C7H15N2O2- 1 159.1139 0.02
171.0777 C7H11N2O3- 1 171.0775 1.15
185.0934 C8H13N2O3- 1 185.0932 1.43
187.0725 C7H11N2O4- 1 187.0724 0.18
189.0887 C7H13N2O4- 1 189.0881 3.27
201.0882 C8H13N2O4- 1 201.0881 0.47
203.1038 C8H15N2O4- 1 203.1037 0.56
215.0673 C8H11N2O5- 1 215.0673 -0.05
229.0834 C9H13N2O5- 1 229.083 1.74
233.0784 C8H13N2O6- 1 233.0779 1.98
247.0933 C9H15N2O6- 1 247.0936 -1.01
273.0729 C10H13N2O7- 1 273.0728 0.4
291.0836 C10H15N2O8- 1 291.0834 0.58
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
75.0087 2039713 64
86.0249 654911.9 20
88.0404 9577996 302
114.056 1915644 60
115.0642 329664.1 10
131.0824 806440.9 25
132.0306 1791980.6 56
141.1033 647306.6 20
143.0827 1578007.5 49
145.0982 723151.1 22
157.0983 10901814 344
159.1139 28196630 890
171.0777 1931254.5 60
185.0934 2911689 91
187.0725 4058142.2 128
189.0887 2067765.9 65
201.0882 10085233 318
203.1038 4937479 155
215.0673 3597439.2 113
229.0834 1867076.2 58
233.0784 1496968.2 47
247.0933 6256028 197
273.0729 18301436 577
291.0836 31634466 999
//
