ACCESSION: MSBNK-UFZ-WANA224811C9CFPH
RECORD_TITLE: Tetraglyme; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 222.146723804
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.934 min

MS$FOCUSED_ION: BASE_PEAK 223.1549
MS$FOCUSED_ION: PRECURSOR_M/Z 223.154
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14401129
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 3.11.2

PK$SPLASH: splash10-0pb9-9600000000-4502c1c7b8d2b8e4591c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0492 C3H7O+ 1 59.0491 0.76
  103.0758 C5H11O2+ 1 103.0754 4.43
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  59.0492 71479.8 999
  103.0758 50671.6 708
//