ACCESSION: MSBNK-KWR-KW105504
RECORD_TITLE: 7-oxabicyclo[4.1.0]hept-3-ylmethyl7-oxabicyclo[4.1.0]heptane-3-carboxylate; LC-ESI-ITFT; MS2; CE: 65 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 65 eV FT-MS
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-4900000000-42871cb43e55a2f66cb9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.98
69.0698 C5H9+ 1 69.0699 -1.2
77.0385 C6H5+ 1 77.0386 -0.62
79.0542 C6H7+ 1 79.0542 -0.64
81.0698 C6H9+ 1 81.0699 -0.65
83.0855 C6H11+ 1 83.0855 -0.75
91.0542 C7H7+ 1 91.0542 -0.05
93.0698 C7H9+ 1 93.0699 -0.81
95.0854 C7H11+ 1 95.0855 -1.38
97.0647 C6H9O+ 1 97.0648 -0.81
107.0491 C7H7O+ 1 107.0491 -0.79
109.0647 C7H9O+ 1 109.0648 -0.72
111.0803 C7H11O+ 1 111.0804 -1.07
125.0596 C7H9O2+ 1 125.0597 -0.78
129.0908 C7H13O2+ 1 129.091 -1.68
143.0702 C7H11O3+ 1 143.0703 -0.24
171.1169 C13H15+ 1 171.1168 0.32
189.1273 C13H17O+ 1 189.1274 -0.38
199.1113 C14H15O+ 1 199.1117 -2.15
207.1377 C13H19O2+ 1 207.138 -1.04
217.1222 C14H17O2+ 1 217.1223 -0.66
235.1326 C14H19O3+ 1 235.1329 -1.29
256.0102 C12H4N2O5+ 1 256.0115 -4.88
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
67.0542 4218 35
69.0698 5175.7 43
77.0385 10852.1 90
79.0542 55415.9 464
81.0698 23743 198
83.0855 1238.8 10
91.0542 15510.2 129
93.0698 52422.8 439
95.0854 1476.4 12
97.0647 20400.7 170
107.0491 48248.8 404
109.0647 728.6 6
111.0803 109380.2 916
125.0596 119242.7 999
129.0908 6231.5 52
143.0702 78823.3 660
171.1169 6841.1 57
189.1273 1930.9 16
199.1113 1300.6 10
207.1377 1461.8 12
217.1222 7413.7 62
235.1326 31736.7 265
256.0102 672.2 5
//
