MassBank Record: MSBNK-RIKEN_NPDepo-NGA00167
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
//
system version 2.2.8-SNAPSHOT