ACCESSION: MSBNK-CASMI_2016-SM883701
RECORD_TITLE: Tetraglyme; 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 8837

CH$NAME: Tetraglyme
CH$NAME: 1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₂₂O₅
CH$EXACT_MASS: 222.14672
CH$SMILES: COCCOCCOCCOCCOC
CH$IUPAC: InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3
CH$LINK: CAS 143-24-8
CH$LINK: CHEBI 46785
CH$LINK: PUBCHEM CID:8925
CH$LINK: INCHIKEY ZUHZGEOKBKGPSW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13835433
CH$LINK: COMPTOX DTXSID7044396

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 6.262 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 240.1803
MS$FOCUSED_ION: PRECURSOR_M/Z 223.154
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$SPLASH: splash10-0pb9-9700000000-9bd3b7219ec2c27b7f51
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0493 C3H7O+ 1 59.0491 2.83
  73.0649 C4H9O+ 1 73.0648 1.44
  89.0597 C4H9O2+ 1 89.0597 0
  103.0754 C5H11O2+ 1 103.0754 0.16
  133.086 C6H13O3+ 1 133.0859 0.43
  147.1016 C7H15O3+ 1 147.1016 0.13
  223.1542 C10H23O5+ 1 223.154 1.02
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.0493 33807316 999
  73.0649 56631.3 1
  89.0597 933895.7 27
  103.0754 25014652 739
  133.086 315837.6 9
  147.1016 1775645.4 52
  223.1542 157031.7 4
//