ACCESSION: MSBNK-MSSJ-MSJ00199
RECORD_TITLE: 1,2-Bis(p-(2-hydroxyethoxycarbonyl)benzoyloxy)ethane; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 447.12858
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000f-0968000000-dce1829b62e6eff72ef6
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0699 0.0448 8
  73.0469 0.6362 109
  74.0478 0.077 13
  75.0437 0.0922 16
  121.0285 0.0964 16
  147.0657 0.3626 62
  149.0234 2.2048 376
  149.0627 0.1552 26
  193.0497 5.8568 999
  207.0326 0.3812 65
  219.0656 0.1504 26
  237.0759 5.1534 879
  269.0447 0.2824 48
  297.0396 0.5579 95
  313.0708 0.6893 118
  326.9854 0.2896 49
  341.0657 4.4665 762
  385.0919 2.9984 511
  429.1182 0.7425 127
//