MassBank Record: MSBNK-MSSJ-MSJ00893
ACCESSION: MSBNK-MSSJ-MSJ00893
RECORD_TITLE: Malonyldaidzin; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 20 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 20 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$SPLASH: splash10-0udi-0090000000-6df4ffb67e4240db2c92
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
237.056 [C15H10O3-H]- 237.055712 1.22 O=C1C=2C=CC=CC2OC=C1C=3C=CC(O)=CC3 True
252.0432 [C15H10O4-2H]- 252.042806 1.56 O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 False
253.0496 [C15H10O4-H]- 253.050631 4.07 O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 True
267.0665 [C16H12O4-H]- 267.066271 0.86 O=C1C(=COC2=CC(OC)=CC=C21)C=3C=CC(O)=CC3 True
275.0716 [C14H14O6-3H]- 275.056114 56.3 O=C(OCCOCOC1=CC=C2C(=O)C=COC2=C1)C True
295.0601 [C17H14O5-3H]- 295.06121 3.76 O=C1C(=COC2=CC(OCCO)=CC=C12)C=3C=CC(O)=CC3 True
319.0615 [C15H16O8-5H]- 319.045957 48.71 O=C1C=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C12 True
337.0719 [C19H18O6-5H]- 337.071775 0.37 O=C1C(=COC2=CC(OCOC(C)CO)=CC=C12)C=3C=CC(O)=CC3 True
457.1135 [C23H22O10-H]- 457.114031 1.16 O=C(OCC1OC(OC2=CC=C3C(=O)C(=COC3=C2)C=4C=CC(O)=CC4)C(O)C(O)C1O)C True
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
237.056 22.766 33
252.0432 13.897 20
253.0496 693.9 999
253.8083 80.674 116
254.0527 326.099 469
267.0665 36.305 52
275.0716 23.378 34
295.0601 333.596 480
296.0649 18.478 27
319.0615 17.143 25
337.0719 26.06 38
457.1135 21.815 31
//