ACCESSION: MSBNK-EPA-ENTACT_AGILENT000190
RECORD_TITLE: ECC; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: ECC
CH$NAME: DTXSID2027466
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₂₀O₄
CH$EXACT_MASS: 252.1361591272
CH$SMILES: O=C(OCC1CC2OC2CC1)C1CC2OC2CC1
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$LINK: INCHIKEY YXALYBMHAYZKAP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:16949

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 253.1434355789
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0006-9200000000-8549900f4fbdb1c7e266
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  41.038577 1.771166 17
  43.017841 2.134453 21
  55.054227 8.047625 80
  56.025666 3.551897 35
  57.069877 8.95078 89
  67.038971 4.979348 49
  67.054227 3.57065 35
  69.033491 2.175358 21
  69.069877 15.279909 152
  77.038577 20.081766 200
  79.054227 12.700836 126
  81.069877 34.951519 349
  91.054227 13.613429 135
  91.075356 1.427704 14
  93.069877 100.000001 999
  95.085527 1.132804 11
  97.064791 11.395059 113
  107.049141 5.263383 52
  111.080441 32.650089 326
  125.059706 4.300335 42
  129.069877 1.851004 18
  137.059706 1.628134 16
  143.070271 1.89752 18
  157.101177 2.966997 29
  179.106656 4.622616 46
  179.143042 1.924866 19
  181.122306 1.550548 15
  235.132871 1.702665 17
//