MassBank Record: SM883701



 Tetraglyme; 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) \n

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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
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 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 //