ACCESSION: MSBNK-RIKEN_NPDepo-NGA00166
RECORD_TITLE: Phlorizin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-004i-0289000000-bee4be525c51894a63e6
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  106.3 2.26 2
  106.4 3.06 3
  106.5 4.5 4
  106.6 6.8 6
  106.7 9.46 9
  106.8 12.2 12
  106.9 15.07 15
  107.0 17.07 17
  107.1 16.22 16
  107.2 12.13 12
  107.3 6.86 6
  107.4 2.87 2
  126.6 1.77 1
  126.7 3.24 3
  126.8 5.74 5
  126.9 7.63 7
  127.0 7.16 7
  127.1 4.64 4
  127.2 2.03 2
  168.5 1.47 1
  168.6 2.55 2
  168.7 4.96 4
  168.8 7.58 7
  168.9 8.42 8
  169.0 6.74 6
  169.1 4.08 4
  234.5 1.45 1
  234.6 2.54 2
  234.7 5.17 5
  234.8 8.35 8
  234.9 9.67 9
  235.0 7.86 7
  235.1 4.37 4
  274.4 2.48 2
  274.5 5.36 5
  274.6 14.72 14
  274.7 31.85 31
  274.8 49.4 49
  274.9 60.79 60
  275.0 70.63 70
  275.1 86.55 86
  275.2 99.72 99
  275.3 89.95 89
  275.4 54.63 54
  275.5 16.66 16
  275.6 0.0 0
  298.3 1.88 1
  298.4 3.38 3
  298.5 5.03 5
  298.6 6.64 6
  298.7 8.46 8
  298.8 10.56 10
  298.9 12.83 12
  299.0 15.59 15
  299.1 18.74 18
  299.2 20.31 20
  299.3 17.7 17
  299.4 11.12 11
  299.5 4.43 4
  316.3 2.79 2
  316.4 4.03 4
  316.5 4.84 4
  316.6 6.05 6
  316.7 9.83 9
  316.8 17.31 17
  316.9 26.91 26
  317.0 35.15 35
  317.1 38.36 38
  317.2 34.18 34
  317.3 23.51 23
  317.4 11.17 11
  317.5 2.67 2
  340.4 0.69 0
  340.5 2.71 2
  340.6 10.85 10
  340.7 26.0 25
  340.8 41.69 41
  340.9 48.79 48
  341.0 42.64 42
  341.1 27.2 27
  341.2 11.43 11
  341.3 2.89 2
  352.2 1.33 1
  352.3 2.56 2
  352.4 4.95 4
  352.5 7.81 7
  352.6 9.87 9
  352.7 10.78 10
  352.8 11.61 11
  352.9 14.52 14
  353.0 20.03 20
  353.1 25.21 25
  353.2 24.93 24
  353.3 17.42 17
  353.4 7.35 7
  353.5 1.12 1
  364.5 2.64 2
  364.6 3.51 3
  364.7 4.35 4
  364.8 5.18 5
  364.9 6.04 6
  365.0 6.7 6
  365.1 6.63 6
  365.2 5.49 5
  365.3 3.6 3
  382.5 1.44 1
  382.6 3.55 3
  382.7 7.64 7
  382.8 11.87 11
  382.9 15.02 15
  383.0 18.34 18
  383.1 21.94 21
  383.2 21.89 21
  383.3 15.36 15
  383.4 6.14 6
  383.5 0.86 0
  418.6 1.93 1
  418.7 3.92 3
  418.8 6.58 6
  418.9 8.56 8
  419.0 8.96 8
  419.1 7.95 7
  419.2 6.36 6
  419.3 4.8 4
  419.4 3.4 3
//