ACCESSION: MSBNK-MSSJ-MSJ00897
RECORD_TITLE: Malonyldaidzin; ESI-QTOF; MS2; NEGATIVE; [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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 501.10385
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0190000000-b31245df8f86da508972
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  91.0191 [C6H6O-3H]- 91.018936 1.8 OC=1C=CC=CC1 True
  132.0218 [C4H10O5-6H]- 132.006424 116.46 OCC(O)C(O)C(O)O False
  133.0296 [C4H10O5-5H]- 133.014249 115.39 OCC(O)C(O)C(O)O True
  135.0089 [C7H6O3-3H]- 135.008766 0.99 O=CC1=CC=C(O)C=C1O True
  169.0659 [C8H10O4-H]- 169.050631 90.32 OC1=CC=CC(OC(O)CO)=C1 True
  180.0581 [C6H12O6]- 180.063934 32.4 OCC1OC(O)C(O)C(O)C1O False
  195.0452 [C9H12O5-5H]- 195.029905 78.42 OC1=CC=CC(OC(O)C(O)CO)=C1 True
  196.053 [C9H12O5-4H]- 196.03773 77.89 OC1=CC=CC(OC(O)C(O)CO)=C1 False
  197.0608 [C9H12O5-3H]- 197.045555 77.36 OC1=CC=CC(OC(O)C(O)CO)=C1 True
  208.053 [C7H12O7]- 208.058852 28.13 O=C(O)CC(=O)OCC(O)C(O)CO False
  209.0607 [C14H12O2-3H]- 209.060798 0.47 OC1=CC=C(C=COC=2C=CC=CC2)C=C1 True
  223.0401 [C14H12O3-5H]- 223.040067 0.15 OC1=CC=C(C=COC=2C=CC=C(O)C2)C=C1 True
  224.0477 [C14H12O3-4H]- 224.047892 0.86 OC1=CC=C(C=COC=2C=CC=C(O)C2)C=C1 False
  237.0557 [C15H10O3-H]- 237.055712 0.05 O=C1C=2C=CC=CC2OC=C1C=3C=CC(O)=CC3 True
  252.0427 [C15H10O4-2H]- 252.042806 0.42 O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 False
  253.0495 [C15H10O4-H]- 253.050631 4.47 O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 True
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  91.0191 8.937 13
  132.0218 7.427 11
  133.0296 16.469 25
  135.0089 19.247 29
  169.0659 7.128 11
  180.0581 10.673 16
  181.0658 7.66 11
  195.0452 8.553 13
  196.053 15.894 24
  197.0608 19.143 28
  208.053 33.822 50
  209.0607 43.779 65
  223.0401 25.449 38
  224.0477 62.987 94
  225.0554 33.9 50
  237.0557 13.336 20
  252.0427 34.795 52
  253.0495 671.44 999
  254.0536 84.499 126
//