ACCESSION: MSBNK-BS-BS003670
RECORD_TITLE: Scaposin; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.01.04)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Scaposin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₉H₁₈O₉
CH$EXACT_MASS: 390.0951
CH$SMILES: O=C1C=2C(OC(=C1[H])C=3C(=C(O[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C3[H])[H])=C(OC([H])([H])[H])C(O[H])=C(OC([H])([H])[H])C2O[H]
CH$IUPAC: InChI=1S/C19H18O9/c1-24-12-6-8(5-10(21)16(12)25-2)11-7-9(20)13-14(22)18(26-3)15(23)19(27-4)17(13)28-11/h5-7,21-23H,1-4H3
CH$LINK: CAS 18398-74-8
CH$LINK: INCHIKEY NYKXAPFHNLNAIJ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:633124

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.01
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8816-1505.24
AC$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 722.4 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 389.0875
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-0009000000-3e56714df4acef973676
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  359.0422 3 3
  360.0453 1 1
  374.0638 30 30
  375.0681 5 5
  376.0715 1 1
  389.0875 999 999
  390.0910 117 117
  391.0927 18 18
//