MassBank Record: MSJ00196

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1,2-Bis(p-(2-hydroxyethoxycarbonyl)benzoyloxy)ethane; ESI-QTOF; MS; POSITIVE

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSJ00196
RECORD_TITLE: 1,2-Bis(p-(2-hydroxyethoxycarbonyl)benzoyloxy)ethane; ESI-QTOF; MS; POSITIVE
DATE: 2019.11.29
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: 446.121300000000019281287677586078643798828125
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

PK$SPLASH: splash10-05i0-0910200000-14d225e8dd3faa7a10ab
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  103.054 51.4 46
  103.0751 22.9 20
  105.0696 553.9 492
  106.0742 76.5 68
  107.0852 45.4 40
  109.101 23 20
  111.1166 51.2 45
  114.9475 27.3 24
  119.0853 112.3 100
  120.0927 58.4 52
  121.1007 1124.9 999
  122.1043 130 115
  133.0646 99 88
  135.1166 26.3 23
  137.0596 34.1 30
  143.0677 52.2 46
  145.1221 31.2 28
  149.1323 69.1 61
  151.0752 268.6 238
  152.0786 27 24
  161.0595 458.6 407
  162.063 50.2 45
  179.0701 544.7 484
  180.0736 60.9 54
  199.1692 68.6 61
  205.195 244.8 217
  206.1984 39.5 35
  207.0323 114 101
  211.0964 53 47
  223.0636 211.3 188
  224.0644 45.5 40
  235.0415 40 36
  239.1617 43.9 39
  281.0513 81.1 72
  429.1182 246.3 219
  447.1285 134.5 119
  469.1108 463.6 412
  470.1142 110.5 98
//