ACCESSION: MSBNK-RIKEN_NPDepo-NGA00167
RECORD_TITLE: Phlorizin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-056r-0896000000-7794bab8bd37434708bd
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
  106.0 1.97 1
  106.1 3.88 3
  106.2 7.21 7
  106.3 11.11 11
  106.4 14.05 14
  106.5 16.32 16
  106.6 21.17 21
  106.7 31.19 31
  106.8 44.02 43
  106.9 54.39 54
  107.0 60.13 60
  107.1 62.8 62
  107.2 61.85 61
  107.3 53.14 53
  107.4 35.63 35
  107.5 15.94 15
  107.6 3.49 3
  148.8 2.2 2
  148.9 3.82 3
  149.0 6.43 6
  149.1 8.51 8
  149.2 8.35 8
  149.3 5.99 5
  149.4 3.3 3
  150.6 2.55 2
  150.7 4.02 4
  150.8 6.14 6
  150.9 8.19 8
  151.0 8.86 8
  151.1 7.33 7
  151.2 4.46 4
  168.4 2.46 2
  168.5 4.96 4
  168.6 9.24 9
  168.7 13.65 13
  168.8 16.23 16
  168.9 17.55 17
  169.0 19.51 19
  169.1 20.99 20
  169.2 18.31 18
  169.3 11.12 11
  169.4 4.0 3
  172.5 2.55 2
  172.6 4.48 4
  172.7 8.14 8
  172.8 13.02 13
  172.9 16.6 16
  173.0 15.97 15
  173.1 11.01 10
  173.2 5.04 5
  180.2 2.46 2
  180.3 4.72 4
  180.4 7.76 7
  180.5 9.62 9
  180.6 8.59 8
  180.7 5.4 5
  210.4 2.06 2
  210.5 3.65 3
  210.6 8.22 8
  210.7 15.14 15
  210.8 20.06 20
  210.9 18.63 18
  211.0 11.63 11
  211.1 4.33 4
  234.6 3.25 3
  234.7 5.33 5
  234.8 7.59 7
  234.9 9.03 9
  235.0 9.58 9
  235.1 9.6 9
  235.2 8.86 8
  235.3 6.99 6
  235.4 4.48 4
  273.9 2.23 2
  274.0 4.05 4
  274.1 7.31 7
  274.2 10.52 10
  274.3 12.13 12
  274.4 12.9 12
  274.5 14.61 14
  274.6 18.26 18
  274.7 22.83 22
  274.8 35.0 34
  274.9 57.99 57
  275.0 85.3 85
  275.1 99.51 99
  275.2 87.3 87
  275.3 54.22 54
  275.4 20.34 20
  275.5 2.18 2
  276.6 2.34 2
  276.7 4.15 4
  276.8 5.93 5
  276.9 6.19 6
  277.0 4.75 4
  286.4 2.93 2
  286.5 5.23 5
  286.6 8.71 8
  286.7 12.75 12
  286.8 16.32 16
  286.9 18.51 18
  287.0 18.77 18
  287.1 16.87 16
  287.2 13.16 13
  287.3 8.63 8
  287.4 4.53 4
  298.8 4.57 4
  298.9 6.23 6
  299.0 9.48 9
  299.1 13.24 13
  299.2 14.62 14
  299.3 11.76 11
  299.4 6.37 6
  299.5 2.1 2
  316.4 1.81 1
  316.5 5.63 5
  316.6 14.06 14
  316.7 26.1 26
  316.8 35.8 35
  316.9 36.38 36
  317.0 27.67 27
  317.1 16.32 16
  317.2 8.2 8
  317.3 3.98 3
  340.1 1.53 1
  340.2 3.13 3
  340.3 6.11 6
  340.4 9.03 9
  340.5 10.17 10
  340.6 11.47 11
  340.7 18.99 18
  340.8 32.7 32
  340.9 42.47 42
  341.0 39.54 39
  341.1 28.44 28
  341.2 20.06 20
  341.3 17.04 17
  341.4 13.99 13
  341.5 8.35 8
  341.6 3.15 3
  352.5 3.15 3
  352.6 5.54 5
  352.7 11.89 11
  352.8 20.77 20
  352.9 26.85 26
  353.0 26.17 26
  353.1 20.47 20
  353.2 14.22 14
  353.3 9.38 9
  353.4 5.51 5
  364.9 3.2 3
  365.0 5.42 5
  365.1 8.29 8
  365.2 9.82 9
  365.3 8.46 8
  365.4 5.07 5
  382.4 1.92 1
  382.5 4.02 4
  382.6 7.45 7
  382.7 10.79 10
  382.8 12.41 12
  382.9 12.07 12
  383.0 10.41 10
  383.1 7.79 7
  383.2 4.62 4
//