MassBank Record: SM878101



 Triethylcitrate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM878101
RECORD_TITLE: Triethylcitrate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8781

CH$NAME: Triethylcitrate CH$NAME: triethyl 2-hydroxypropane-1,2,3-tricarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H20O7 CH$EXACT_MASS: 276.12090 CH$SMILES: CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC CH$IUPAC: InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3 CH$LINK: CAS 77-93-0 CH$LINK: KEGG D06228 CH$LINK: PUBCHEM CID:6506 CH$LINK: INCHIKEY DOOTYTYQINUNNV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 13850879
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.239 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 277.1279 MS$FOCUSED_ION: PRECURSOR_M/Z 277.1282 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0a4i-0900000000-550d7ef825027f130a1e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 68.9972 C3HO2+ 1 68.9971 0.87 87.0076 C3H3O3+ 1 87.0077 -0.9 101.0234 C4H5O3+ 1 101.0233 0.48 105.0182 C3H5O4+ 1 105.0182 0.02 111.0077 C5H3O3+ 1 111.0077 -0.05 115.039 C5H7O3+ 1 115.039 0.05 119.0339 C4H7O4+ 1 119.0339 0.07 129.0182 C5H5O4+ 1 129.0182 0.09 133.0495 C5H9O4+ 1 133.0495 0.03 139.0026 C6H3O4+ 1 139.0026 -0.24 143.0339 C6H7O4+ 1 143.0339 -0.12 147.0649 C6H11O4+ 1 147.0652 -2.1 157.0496 C7H9O4+ 1 157.0495 0.26 167.0339 C8H7O4+ 1 167.0339 0.26 185.0446 C8H9O5+ 1 185.0444 0.88 189.0757 C8H13O5+ 1 189.0757 -0.44 203.0914 C9H15O5+ 1 203.0914 0.02 213.0757 C10H13O5+ 1 213.0757 -0.26 277.128 C12H21O7+ 1 277.1282 -0.53 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 68.9972 2674777 34 87.0076 896393.6 11 101.0234 466186.8 6 105.0182 4557394 58 111.0077 2206162.8 28 115.039 5845899.5 75 119.0339 766775.6 9 129.0182 8314084.5 107 133.0495 12493409 161 139.0026 4649735.5 60 143.0339 85830.8 1 147.0649 199236.6 2 157.0496 77183992 999 167.0339 292551.9 3 185.0446 989736.2 12 189.0757 476963.8 6 203.0914 9309384 120 213.0757 906492.6 11 277.128 92432.2 1 //