ACCESSION: MSBNK-MSSJ-MSJ00890
RECORD_TITLE: Malonyldaidzin; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
DATE: 2021.12.07
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 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: Malonyldaidzin
CH$COMPOUND_CLASS: Glycosyloxyisoflavone
CH$FORMULA: C₂₄H₂₂O₁₂
CH$EXACT_MASS: 502.11113
CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O
CH$IUPAC: InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/t17-,21-,22+,23-,24-/m1/s1
CH$LINK: CAS 124590-31-4
CH$LINK: CHEBI 80371
CH$LINK: CHEMSPIDER 8089617
CH$LINK: INCHIKEY MTXMHWSVSZKYBT-ASDZUOGYSA-N
CH$LINK: PUBCHEM CID:9913968

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 503.11841
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0390000000-0557c2a712d025a20822
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  91.054 [C3H8O3-H]+ 91.038974 165.02 OCC(O)CO True
  137.023 [C7H6O3-H]+ 137.023319 2.33 O=CC1=CC=C(O)C=C1O True
  145.028 [C9H6O2-H]+ 145.0284 2.76 O=C1C=COC=2C=CC=CC12 True
  153.0694 [C5H12O5+H]+ 153.075758 41.54 OCC(O)C(O)C(O)CO True
  157.0644 [C7H14O4-5H]+ 157.049529 94.68 O=C(OCCCC(O)CO)C True
  171.0801 [C8H10O4+H]+ 171.065184 87.19 OC1=CC=CC(OC(O)CO)=C1 True
  181.0644 [C6H12O6+H]+ 181.070661 34.58 OCC1OC(O)C(O)C(O)C1O True
  199.075 [C9H12O5-H]+ 199.060108 74.81 OC1=CC=CC(OC(O)C(O)CO)=C1 True
  227.0701 [C14H12O3-H]+ 227.07027 0.75 OC1=CC=C(C=COC=2C=CC=C(O)C2)C=C1 True
  237.0545 [C15H10O3-H]+ 237.054615 0.48 O=C1C=2C=CC=CC2OC=C1C=3C=CC(O)=CC3 True
  255.0645 [C15H10O4+H]+ 255.065184 2.68 O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 True
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  91.054 0.2607 14
  119.0488 0.1405 8
  128.0617 0.1347 7
  129.0695 0.1542 8
  133.028 0.1385 7
  137.023 1.5683 84
  145.028 0.291 16
  149.0229 0.1453 8
  152.0617 0.1369 7
  153.0694 0.376 20
  157.0644 0.2565 14
  171.0801 0.2373 13
  181.0644 0.9298 50
  199.075 3.1299 167
  227.0701 1.5737 84
  237.0545 0.6574 35
  255.0645 18.7144 999
  256.0685 0.21 11
//