ACCESSION: MSBNK-MSSJ-MSJ00197
RECORD_TITLE: 1,2-Bis(p-(2-hydroxyethoxycarbonyl)benzoyloxy)ethane; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 10 V
DATE: 2020.03.05
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$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$SPLASH: splash10-004i-0000900000-0fd541dad69c3ec1eac9
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  237.0759 2.091 53
  429.1178 39.494 999
  431.0871 1.615 41
  447.1217 11.585 293
  447.3464 0.883 22
//