MassBank Record: MSBNK-Athens_Univ-AU277206
ACCESSION: MSBNK-Athens_Univ-AU277206
RECORD_TITLE: Triglyme; LC-ESI-QTOF; MS2; CE: Ramp 17.2-25.9 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 2772
CH$NAME: Triglyme
CH$NAME: 1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H18O4
CH$EXACT_MASS: 178.12050906
CH$SMILES: COCCOCCOCCOC
CH$IUPAC: InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3
CH$LINK: CAS
112-49-2
CH$LINK: CHEBI
44842
CH$LINK: PUBCHEM
CID:8189
CH$LINK: INCHIKEY
YFNKIDBQEZZDLK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
13835222
CH$LINK: COMPTOX
DTXSID8026224
AC$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 Ramp 17.2-25.9 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$CHROMATOGRAPHY: RETENTION_TIME 4.306 min
AC$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 179.1272
MS$FOCUSED_ION: PRECURSOR_M/Z 179.1278
MS$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$SPLASH: splash10-0a4i-9000000000-5360519a7ddba17f1b32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0485 C3H7O+ 1 59.0491 -10.73
60.0524 C2[13]CH7O+ 1 60.053 -10.66
103.0771 C5H11O2+ 1 103.0754 17.38
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
59.0485 17992 999
60.0524 532 29
103.0771 840 46
//