MassBank Record: MSBNK-RIKEN_NPDepo-NGA00166
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
//
system version 2.2.8-SNAPSHOT