MassBank Record: MSBNK-BS-BS003892
ACCESSION: MSBNK-BS-BS003892
RECORD_TITLE: Catechin gallate; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.08.19)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA
CH$NAME: Catechin gallate
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C22H18O10
CH$EXACT_MASS: 442.0900
CH$SMILES: C1([C@]([H])([C@@]([H])(OC2=C(C(=C(C(=C21)O[H])[H])O[H])[H])C3=C(C(=C(C(=C3[H])[H])O[H])O[H])[H])OC(=O)C4=C(C(=C(C(=C4[H])O[H])O[H])O[H])[H])([H])[H]
CH$IUPAC: InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1
CH$LINK: CAS
130405-40-2
CH$LINK: COMPTOX
DTXSID70156528
CH$LINK: INCHIKEY
LSHVYAFMTMFKBA-CTNGQTDRSA-N
CH$LINK: PUBCHEM
CID:6419835
AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8506-1505.14
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 283.8 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-000x-0000900060-4a06ca59e1125897d6ff
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
289.0712 13 13
411.0722 18 18
429.0840 13 13
437.0512 17 17
439.0676 72 72
440.0713 22 22
441.0846 999 999
442.0882 262 262
443.0900 53 53
455.0629 12 12
463.0651 38 38
464.0691 11 11
540.0015 13 13
556.0021 15 15
879.1420 46 46
880.1469 28 28
881.1591 81 81
882.1633 46 46
883.1765 454 454
884.1801 256 256
885.1823 87 87
886.1846 24 24
895.1364 11 11
897.1532 26 26
898.1572 14 14
905.1548 11 11
936.0833 11 11
1325.2646 12 12
1326.2708 10 10
//