MassBank Record: SM867901



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


ACCESSION: SM867901
RECORD_TITLE: Triglyme; 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 8679

CH$NAME: Triglyme CH$NAME: 1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H18O4 CH$EXACT_MASS: 178.12051 CH$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
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 3.916 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 196.1542 MS$FOCUSED_ION: PRECURSOR_M/Z 179.1278 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$SPLASH: splash10-0pb9-9500000000-f91f82220ee53ea9ee29 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0493 C3H7O+ 1 59.0491 2.83 73.0284 C3H5O2+ 1 73.0284 0.2 89.0597 C4H9O2+ 1 89.0597 0.26 103.0754 C5H11O2+ 1 103.0754 0.24 133.0861 C6H13O3+ 1 133.0859 1 147.1015 C7H15O3+ 1 147.1016 -0.18 179.1277 C8H19O4+ 1 179.1278 -0.61 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 59.0493 16463831 999 73.0284 29904.6 1 89.0597 237087.2 14 103.0754 9601448 582 133.0861 83490.5 5 147.1015 98608.1 5 179.1277 55235.9 3 //