ACCESSION: MSBNK-KWR-KW105502
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=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-01tc-4910000000-df128c6c6a6d58267976
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 0.39
  69.0699 C5H9+ 1 69.0699 0.57
  77.0386 C6H5+ 1 77.0386 0.27
  77.1534 C2H21O2+ 1 77.1536 -3.01
  79.0542 C6H7+ 1 79.0542 -0.54
  81.0698 C6H9+ 1 81.0699 -1.21
  83.0854 C6H11+ 1 83.0855 -1.03
  91.0541 C7H7+ 1 91.0542 -1.14
  93.0698 C7H9+ 1 93.0699 -0.73
  97.0647 C6H9O+ 1 97.0648 -0.5
  107.049 C7H7O+ 1 107.0491 -1.29
  111.0803 C7H11O+ 1 111.0804 -1.14
  125.0596 C7H9O2+ 1 125.0597 -1.15
  129.0908 C7H13O2+ 1 129.091 -1.32
  143.0702 C7H11O3+ 1 143.0703 -0.35
  171.1168 C13H15+ 1 171.1168 -0.39
  203.0586 C11H9NO3+ 1 203.0577 4.58
  217.1221 C14H17O2+ 1 217.1223 -0.95
  235.1325 C14H19O3+ 1 235.1329 -1.55
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  67.0543 6408.4 33
  69.0699 4770.1 24
  77.0386 12196.6 63
  77.1534 1385 7
  79.0542 63786.6 331
  81.0698 41770 216
  83.0854 2033.9 10
  91.0541 23374.9 121
  93.0698 78076.2 405
  97.0647 28472.6 147
  107.049 67101.4 348
  111.0803 192492 999
  125.0596 167283.5 868
  129.0908 9823.4 50
  143.0702 111511.3 578
  171.1168 10959.8 56
  203.0586 1501.1 7
  217.1221 11400.1 59
  235.1325 49487.9 256
//