ACCESSION: MSBNK-KWR-KW105503
RECORD_TITLE: 7-oxabicyclo[4.1.0]hept-3-ylmethyl7-oxabicyclo[4.1.0]heptane-3-carboxylate; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1055

CH$NAME: 7-oxabicyclo[4.1.0]hept-3-ylmethyl7-oxabicyclo[4.1.0]heptane-3-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₀O₄
CH$EXACT_MASS: 252.1362
CH$SMILES: O=C(OCC1CCC2OC2C1)C3CCC4OC4C3
CH$IUPAC: InChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2
CH$LINK: CAS 2386-87-0
CH$LINK: PUBCHEM CID:16949
CH$LINK: INCHIKEY YXALYBMHAYZKAP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16058
CH$LINK: COMPTOX DTXSID2027466

AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific
AC$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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS II
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.532 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid

MS$FOCUSED_ION: BASE_PEAK 253.1431
MS$FOCUSED_ION: PRECURSOR_M/Z 253.1434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0

PK$SPLASH: splash10-01tc-4900000000-baae975ce8278b96bf6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -1.32
  69.0698 C5H9+ 1 69.0699 -1.53
  77.0385 C6H5+ 1 77.0386 -0.92
  79.0542 C6H7+ 1 79.0542 -0.93
  81.0698 C6H9+ 1 81.0699 -1.12
  83.0855 C6H11+ 1 83.0855 -0.75
  91.0541 C7H7+ 1 91.0542 -1.14
  93.0698 C7H9+ 1 93.0699 -0.97
  95.0855 C7H11+ 1 95.0855 -0.33
  97.0647 C6H9O+ 1 97.0648 -1.05
  107.049 C7H7O+ 1 107.0491 -0.93
  111.0803 C7H11O+ 1 111.0804 -1.35
  125.0596 C7H9O2+ 1 125.0597 -1.02
  129.07 C10H9+ 1 129.0699 0.66
  129.0909 C7H13O2+ 1 129.091 -0.61
  143.0702 C7H11O3+ 1 143.0703 -0.56
  171.1166 C13H15+ 1 171.1168 -1.19
  189.1272 C13H17O+ 1 189.1274 -0.87
  199.1113 C14H15O+ 1 199.1117 -2
  207.1381 C13H19O2+ 1 207.138 0.73
  217.122 C14H17O2+ 1 217.1223 -1.51
  235.1325 C14H19O3+ 1 235.1329 -1.55
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  67.0541 6874.9 44
  69.0698 5108.1 32
  77.0385 10174.4 65
  79.0542 59897.8 386
  81.0698 37057.6 238
  83.0855 1412.9 9
  91.0541 19079 123
  93.0698 67482.6 435
  95.0855 1838.7 11
  97.0647 24966.4 160
  107.049 61477.3 396
  111.0803 152546.6 983
  125.0596 154921.9 999
  129.07 1172.6 7
  129.0909 9106.4 58
  143.0702 102529.1 661
  171.1166 8114.9 52
  189.1272 1986.9 12
  199.1113 1428.1 9
  207.1381 1000.1 6
  217.122 8797.5 56
  235.1325 39798 256
//