ACCESSION: MSBNK-Athens_Univ-AU285703
RECORD_TITLE: Triethylcitrate; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2857

CH$NAME: Triethylcitrate
CH$NAME: Triethyl citrate
CH$NAME: triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₀O₇
CH$EXACT_MASS: 276.1209030
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.958 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 277.1275
MS$FOCUSED_ION: PRECURSOR_M/Z 277.1282
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0a4i-0900000000-ac557c73682f87748b69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0377 C5H7O3+ 1 115.039 -10.73
  129.0174 C5H5O4+ 1 129.0182 -6.54
  130.0216 C4[13]CH5O4+ 1 130.0221 -4.4
  133.0506 C5H9O4+ 1 133.0495 8.18
  139.0011 C6H3O4+ 1 139.0026 -10.6
  140.0049 C5[13]CH3O4+ 1 140.0065 -11.47
  152.1428 C7H20O3+ 1 152.1407 13.86
  157.0113 C6H5O5+ 1 157.0131 -11.69
  157.0482 C7H9O4+ 1 157.0495 -8.58
  158.0518 C6[13]CH9O4+ 1 158.0534 -10.22
  159.0524 C7H9O3[18]O+ 1 159.0543 -12.07
  167.0316 C8H7O4+ 1 167.0339 -13.77
  185.0424 C8H9O5+ 1 185.0444 -11.34
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  115.0377 788 20
  129.0174 5220 137
  130.0216 504 13
  133.0506 468 12
  139.0011 15520 409
  140.0049 1268 33
  152.1428 300 7
  157.0113 2344 61
  157.0482 37868 999
  158.0518 3320 87
  159.0524 452 11
  167.0316 1004 26
  185.0424 688 18
//