ACCESSION: MSBNK-BS-BS003671
RECORD_TITLE: Scaposin; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
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$FOCUSED_ION: PRECURSOR_M/Z 389.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-004m-0093000000-298ea019c794ea2e23ef
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  148.0159 341 341
  217.0134 579 579
  229.0132 999 999
  232.0362 550 550
  244.0370 414 414
  245.0086 723 723
  257.0076 328 328
  260.0322 271 271
  273.0030 492 492
  300.9982 743 743
  328.9930 635 635
  344.0160 517 517
//