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

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
//