ACCESSION: MSBNK-Eawag-EQ500553
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 NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 4.243 min
MS$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$SPLASH: splash10-0a4r-4920000000-2fc059c51274fea3467a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0062 C2H2O2- 1 58.006 3.1
59.0138 C2H3O2- 1 59.0139 -1.66
75.0088 C2H3O3- 1 75.0088 0.85
86.0249 C3H4NO2- 1 86.0248 1.27
88.0404 C3H6NO2- 1 88.0404 -0.16
100.0404 C4H6NO2- 1 100.0404 0.4
114.056 C5H8NO2- 1 114.0561 -0.79
115.0637 C5H9NO2- 1 115.0639 -1.26
129.0664 C5H9N2O2- 1 129.067 -4.09
131.0825 C5H11N2O2- 1 131.0826 -0.63
132.0297 C4H6NO4- 1 132.0302 -4.09
143.0825 C6H11N2O2- 1 143.0826 -0.88
145.0982 C6H13N2O2- 1 145.0983 -0.51
157.0982 C7H13N2O2- 1 157.0983 -0.29
159.1139 C7H15N2O2- 1 159.1139 0.11
171.0775 C7H11N2O3- 1 171.0775 -0.27
185.0927 C8H13N2O3- 1 185.0932 -2.53
187.072 C7H11N2O4- 1 187.0724 -2.51
201.0883 C8H13N2O4- 1 201.0881 0.92
203.1036 C8H15N2O4- 1 203.1037 -0.41
215.0672 C8H11N2O5- 1 215.0673 -0.76
247.094 C9H15N2O6- 1 247.0936 1.65
273.0728 C10H13N2O7- 1 273.0728 0.06
291.0853 C10H15N2O8- NA 291.0834 6.46
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
58.0062 286781.9 18
59.0138 613730 38
75.0088 2612296.2 165
86.0249 2136335 135
88.0404 15772373 999
100.0404 488541.9 30
114.056 2201628.2 139
115.0637 612269.7 38
129.0664 1393506.6 88
131.0825 1235212.1 78
132.0297 1986830.1 125
143.0825 2644312.5 167
145.0982 2371628 150
157.0982 10895105 690
159.1139 10312914 653
171.0775 2618751.2 165
185.0927 1362337.9 86
187.072 2419805.8 153
201.0883 1958300.1 124
203.1036 335919.9 21
215.0672 4359066 276
247.094 573458.3 36
273.0728 1051118.2 66
291.0853 743869.5 47
//
