MassBank Record: BS003827



 Apiin; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003827
RECORD_TITLE: Apiin; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.01.08)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: Apiin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C26H28O14 CH$EXACT_MASS: 564.1479 CH$SMILES: C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O CH$IUPAC: InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1 CH$LINK: INCHIKEY NTDLXWMIWOECHG-YRCFQSNFSA-N CH$LINK: CAS 26544-34-3 CH$LINK: PUBCHEM CID:5280746
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.014 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8807-1505.26 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 387.6 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-03di-0000092000-84a513c4afef1602030f PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 563.1420 999 999 563.6429 22 22 564.1454 229 229 565.1477 43 43 609.1467 160 160 610.1501 37 37 611.1495 10 10 631.1279 58 58 632.1284 13 13 666.0199 25 25 677.1343 37 37 681.0775 12 12 699.1091 9 9 845.2172 34 34 845.7208 31 31 846.2188 14 14 1127.2979 14 14 1127.7932 11 11 1128.2943 13 13 //

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