ACCESSION: MSBNK-RIKEN_NPDepo-NGA00165
RECORD_TITLE: Phlorizin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-00or-0098700000-3ab4543460c040cd1064
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  106.5 2.47 2
  106.6 3.65 3
  106.7 5.87 5
  106.8 8.65 8
  106.9 10.31 10
  107.0 9.52 9
  107.1 6.79 6
  107.2 3.97 3
  148.5 2.19 2
  148.6 3.24 3
  148.7 4.5 4
  148.8 5.33 5
  148.9 5.16 5
  149.0 4.17 4
  274.1 1.92 1
  274.2 3.67 3
  274.3 7.3 7
  274.4 12.06 12
  274.5 18.1 18
  274.6 28.18 28
  274.7 43.64 43
  274.8 59.47 59
  274.9 69.92 69
  275.0 78.2 78
  275.1 90.52 90
  275.2 99.88 99
  275.3 89.39 89
  275.4 56.19 56
  275.5 19.39 19
  275.6 1.93 1
  298.5 1.41 1
  298.6 4.54 4
  298.7 12.57 12
  298.8 24.19 24
  298.9 33.96 33
  299.0 36.51 36
  299.1 31.08 31
  299.2 21.21 21
  299.3 11.22 11
  299.4 4.11 4
  316.2 1.99 1
  316.3 3.01 3
  316.4 4.81 4
  316.5 8.86 8
  316.6 16.13 16
  316.7 25.72 25
  316.8 36.38 36
  316.9 47.78 47
  317.0 58.39 58
  317.1 63.7 63
  317.2 59.02 58
  317.3 44.21 44
  317.4 24.93 24
  317.5 9.0 8
  317.6 1.6 1
  340.4 1.04 1
  340.5 1.83 1
  340.6 5.09 5
  340.7 11.37 11
  340.8 19.41 19
  340.9 26.87 26
  341.0 32.07 32
  341.1 34.08 34
  341.2 31.74 31
  341.3 24.46 24
  341.4 14.32 14
  341.5 5.57 5
  341.6 1.39 1
  352.4 1.94 1
  352.5 4.03 4
  352.6 8.14 8
  352.7 13.22 13
  352.8 17.06 17
  352.9 17.65 17
  353.0 14.53 14
  353.1 9.22 9
  353.2 4.29 4
  382.3 1.77 1
  382.4 2.77 2
  382.5 4.64 4
  382.6 7.18 7
  382.7 10.55 10
  382.8 14.9 14
  382.9 19.33 19
  383.0 21.54 21
  383.1 19.39 19
  383.2 13.2 13
  383.3 6.19 6
  383.4 1.82 1
  400.4 1.74 1
  400.5 2.86 2
  400.6 4.39 4
  400.7 5.23 5
  400.8 5.32 5
  400.9 6.38 6
  401.0 9.44 9
  401.1 12.34 12
  401.2 11.8 11
  401.3 7.74 7
  401.4 3.41 3
  418.5 2.85 2
  418.6 4.97 4
  418.7 13.63 13
  418.8 28.58 28
  418.9 45.39 45
  419.0 56.42 56
  419.1 55.42 55
  419.2 42.93 42
  419.3 26.16 26
  419.4 12.62 12
  419.5 5.86 5
  419.6 1.87 1
  436.1 2.47 2
  436.2 3.97 3
  436.3 6.54 6
  436.4 10.49 10
  436.5 16.53 16
  436.6 24.84 24
  436.7 33.78 33
  436.8 40.57 40
  436.9 43.46 43
  437.0 42.58 42
  437.1 38.78 38
  437.2 32.44 32
  437.3 23.7 23
  437.4 13.81 13
  437.5 5.45 5
  437.6 1.05 1
//