ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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
CH$LINK: COMPTOX
DTXSID0040701
AC$INSTRUMENT: Q Exactive Plus Orbitrap 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 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
//
