ACCESSION: MSBNK-BS-BS003523
RECORD_TITLE: Zapotinin; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.21)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Zapotinin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₈H₁₆O₆
CH$EXACT_MASS: 328.0947
CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])[H])OC([H])([H])[H])C2=C(C(=O)C3=C(O2)C(=C(C(=C3O[H])OC([H])([H])[H])[H])[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C18H16O6/c1-21-11-5-4-6-12(22-2)17(11)15-9-10(19)16-13(24-15)7-8-14(23-3)18(16)20/h4-9,20H,1-3H3
CH$LINK: INCHIKEY BFXYIQRRGIMMSR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:44257595

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8783-1505.19
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 1012.8 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-004i-1009006000-afc42d1d6f09e7e77094
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  112.9849 32 32
  116.9286 25 25
  128.0099 44 44
  255.2328 11 11
  292.9825 12 12
  304.9821 11 11
  312.0631 328 328
  313.0667 58 58
  314.0670 15 15
  327.0867 999 999
  328.0901 167 167
  329.0918 28 28
  342.9778 17 17
  385.0479 10 10
  395.0747 287 287
  396.0782 56 56
  397.0801 11 11
  457.0450 41 41
  463.0641 12 12
  557.0079 11 11
  653.1679 26 26
  661.1922 63 63
  662.1977 26 26
  677.1666 979 979
  678.1701 329 329
  679.1724 77 77
  680.1785 19 19
  739.1372 32 32
  740.1418 14 14
  745.1548 72 72
  746.1612 31 31
  747.1610 11 11
  807.1284 13 13
  1021.2303 56 56
  1022.2263 31 31
  1023.2386 13 13
  1027.2446 132 132
  1028.2411 74 74
  1029.2478 24 24
  1089.2189 27 27
  1090.2136 15 15
  1095.2275 19 19
  1096.2438 13 13
  1371.3044 27 27
  1372.3088 19 19
  1377.3206 28 28
  1378.3231 21 21
  1379.3240 12 12
  1445.3085 23 23
//