ACCESSION: MSBNK-KWR-KW105501
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=nominal; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV IT-MS
AC$MASS_SPECTROMETRY: RESOLUTION nominal
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$SPLASH: splash10-03di-0900000000-9d633a2f076e1c8fd128
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0266 CH5NO3+ 1 79.0264 3.13
  107.0575 C3H9NO3+ 1 107.0577 -1.44
  111.0231 C9H3+ 1 111.0229 1.85
  127.0624 C6H9NO2+ 1 127.0628 -2.92
  129.0916 C7H13O2+ 1 129.091 4.23
  181.0882 C13H11N+ 1 181.0886 -1.98
  199.0147 C10H3N2O3+ 1 199.0138 4.55
  217.1433 C11H21O4+ 1 217.1434 -0.65
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  79.0266 9475.6 162
  107.0575 23834.8 407
  111.0231 58368.8 999
  127.0624 615.3 10
  129.0916 7092 121
  181.0882 104.1 1
  199.0147 449 7
  217.1433 1932.4 33
//