ACCESSION: MSBNK-MSSJ-MSJ00198
RECORD_TITLE: 1,2-Bis(p-(2-hydroxyethoxycarbonyl)benzoyloxy)ethane; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 25 V
DATE: 2020.03.06
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.

CH$NAME: 1,2-Bis(p-(2-hydroxyethoxycarbonyl)benzoyloxy)ethane
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₂H₂₂O₁₀
CH$EXACT_MASS: 446.1213
CH$SMILES: C1=CC(=CC=C1C(=O)OCCO)C(=O)OCCOC(=O)C2=CC=C(C=C2)C(=O)OCCO
CH$IUPAC: InChI=1S/C22H22O10/c23-9-11-29-19(25)15-1-5-17(6-2-15)21(27)31-13-14-32-22(28)18-7-3-16(4-8-18)20(26)30-12-10-24/h1-8,23-24H,9-14H2
CH$LINK: CAS 2144-69-6
CH$LINK: CHEMSPIDER 68007244
CH$LINK: INCHIKEY SMNDVBDBKRCKDY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:12361634

AC$INSTRUMENT: X500R QTOF (AB Sciex Pte. Ltd, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 447.1286
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-002r-0069800000-8f26be3f15e17f3509fe
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  71.0855 0.05 4
  73.0468 0.243 20
  147.0656 0.254 21
  149.0234 0.216 18
  193.0495 0.739 61
  207.0325 0.16 13
  223.0637 0.264 22
  237.0758 8.29 681
  341.0185 0.744 61
  341.0653 1.261 104
  342.0186 0.409 34
  343.016 2.64 217
  385.0916 7.275 597
  429.1176 12.168 999
//