ACCESSION: MSBNK-BS-BS003672
RECORD_TITLE: Scaposin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
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$SPLASH: splash10-0006-0049000000-9b0b6fc904191f74dd8e
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  229.0133 135 135
  232.0371 90 90
  244.0368 265 265
  245.0076 64 64
  257.0084 76 76
  260.0318 125 125
  272.0316 236 236
  273.0035 53 53
  300.9981 143 143
  316.0222 114 114
  328.9930 224 224
  344.0170 999 999
  345.0201 98 98
  359.0401 396 396
  360.0433 53 53
//