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MassBank Record: MSBNK-CASMI_2016-SM867901

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

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-CASMI_2016-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, 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 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
CH$LINK: COMPTOX DTXSID8026224

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 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
//

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