ACCESSION: MSBNK-BAFG-CSL23111027002
RECORD_TITLE: Pentaethyleneglycol dimethyl ether-candidate; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Pentaethyleneglycol dimethyl ether-candidate
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₂H₂₆O₆
CH$EXACT_MASS: 266.1729
CH$SMILES: COCCOCCOCCOCCOCCOC
CH$IUPAC: InChI=1S/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3
CH$LINK: CAS 1191-87-3
CH$LINK: INCHIKEY DMDPGPKXQDIQQG-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.36 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 267.1794
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a4i-6910000000-4b8c654cd4a3a2a21714
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  41.0374 0.1367 23
  43.0164 0.2219 38
  45.0323 0.2073 35
  59.0471 5.7952 999
  79.0511 0.1398 24
  91.0509 0.5104 87
  93.0669 0.233 40
  98.9768 0.169 29
  103.0716 1.3683 235
  105.0664 0.495 85
  107.0814 0.1395 24
  109.0598 0.1539 26
  115.0506 0.2259 38
  117.0646 0.2035 35
  119.0829 0.4764 82
  121.0596 0.2101 36
  123.0283 0.1495 25
  129.0661 0.311 53
  131.0817 0.1832 31
  133.0656 0.1879 32
  133.0978 0.2656 45
  135.0257 0.1436 24
  137.0586 0.3221 55
  142.0737 0.1473 25
  143.0787 0.1914 32
  145.0969 0.1573 27
  147.0778 0.3916 67
  147.1169 0.2111 36
  149.0575 0.3017 52
  151.0373 0.1242 21
  153.0547 0.1251 21
  156.8854 0.1336 23
  157.0968 0.2622 45
  158.0635 0.1341 23
  159.0734 0.1346 23
  159.111 0.1204 20
  160.0859 0.1279 22
  161.0478 0.1497 25
  161.0936 0.3172 54
  164.1116 0.1295 22
  165.0017 0.1803 31
  165.0628 0.4401 75
  167.067 0.2032 35
  175.0376 0.1337 23
  179.0346 0.1803 31
  179.0888 0.1804 31
  187.0591 0.1306 22
  189.078 0.3089 53
  193.07 0.1404 24
  199.0055 0.206 35
  203.0186 0.144 24
  203.0919 0.2481 42
  204.0893 0.1444 24
  207.0753 0.1293 22
  220.071 0.1499 25
  221.116 0.1503 25
  267.1004 0.2386 41
//