ACCESSION: MSBNK-RIKEN_NPDepo-NGA00168
RECORD_TITLE: Phlorizin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C21H24O10
COMMENT: Bottle Name:Phloridzin
COMMENT: PRIME Parent Name:Phloretin-2'-O-glucoside
COMMENT: PRIME in-house No.:S0307, Glycosides

CH$NAME: Phlr-2p-Glc
CH$NAME: Phloridzin
CH$NAME: Phlorhizin
CH$NAME: Phlorizin
CH$NAME: Phlorizoside
CH$NAME: Phlorrhizin
CH$NAME: Phlorrhizen
CH$NAME: 2'-(beta-D-Glucopyranosyloxy)-4',6'-dihydroxy-3-(4-hydroxyphenyl)propiophenone
CH$COMPOUND_CLASS: Carbohydrates
CH$FORMULA: C₂₁H₂₄O₁₀
CH$EXACT_MASS: 436.4194
CH$SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
CH$LINK: CAS 60-81-1
CH$LINK: CHEMSPIDER 16498836
CH$LINK: INCHIKEY IOUVKUPGCMBWBT-QNDFHXLGSA-N

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0910000000-b91d9581ee8904091497
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  106.0 2.12 2
  106.1 3.93 3
  106.2 5.78 5
  106.3 7.13 7
  106.4 9.46 9
  106.5 15.81 15
  106.6 28.1 28
  106.7 46.38 46
  106.8 68.85 68
  106.9 89.69 89
  107.0 99.72 99
  107.1 93.48 93
  107.2 73.72 73
  107.3 47.95 47
  107.4 23.59 23
  107.5 6.68 6
  107.6 0.29 0
  148.2 0.97 0
  148.3 2.76 2
  148.4 5.86 5
  148.5 8.38 8
  148.6 8.37 8
  148.7 6.57 6
  148.8 5.63 5
  148.9 6.53 6
  149.0 7.49 7
  149.1 6.64 6
  149.2 4.31 4
  168.3 1.45 1
  168.4 3.24 3
  168.5 5.84 5
  168.6 9.24 9
  168.7 13.84 13
  168.8 19.02 19
  168.9 22.17 22
  169.0 21.1 21
  169.1 16.77 16
  169.2 11.95 11
  169.3 8.25 8
  169.4 4.63 4
  172.7 2.9 2
  172.8 4.15 4
  172.9 6.26 6
  173.0 8.65 8
  173.1 9.93 9
  173.2 8.83 8
  173.3 5.66 5
  173.4 2.4 2
  210.3 1.44 1
  210.4 3.65 3
  210.5 7.02 7
  210.6 10.15 10
  210.7 11.45 11
  210.8 10.29 10
  210.9 7.53 7
  234.7 2.49 2
  234.8 4.53 4
  234.9 6.9 6
  235.0 9.22 9
  235.1 10.7 10
  235.2 10.17 10
  235.3 7.29 7
  235.4 3.55 3
//