ACCESSION: MSBNK-AAFC-AC000521
RECORD_TITLE: iso-Roridine E; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard

CH$NAME: iso-Roridine E
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₉H₃₈O₈
CH$EXACT_MASS: 514.25667
CH$SMILES: CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@H](C)O)\C
CH$IUPAC: InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5+,8-6-,19-14+/t20-,21-,22+,23+,24+,27+,28+,29-/m0/s1
CH$LINK: INCHIKEY KEEQQEKLEZRLDS-JULYGXFESA-N
CH$LINK: CAS 64726-84-7
CH$LINK: PUBCHEM CID:5458516
CH$LINK: CHEMSPIDER 16737424
CH$LINK: KNAPSACK C00018149

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: RETENTION_TIME 3.78
AC$CHROMATOGRAPHY: NAPS_RTI 1294
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 113.0595
MS$FOCUSED_ION: PRECURSOR_M/Z 515.2634
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-03di-2912000000-720f7c783ead5abdafea
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0547 C5H7+ 6.92
  83.0494 C5H7O1+ 3.06
  85.065 C5H9O1+ 2.37
  95.0492 C6H7O1+ 0.57
  113.0595 C6H9O2+ -1.84
  137.059 C8H9O2+ -5.17
  185.1315 C14H17+ -5.38
  187.1107 C13H15O1+ -5.63
  195.1006 C11H15O3+ -4.99
  231.1367 C15H19O2+ -5.49
  331.1887 C20H27O4+ -5.12
  361.1989 C21H29O5+ -5.7
  515.2617 C29H39O8+ -4.36
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  67.0542 523137.5625 33
  83.0491 1094154.75 70
  85.0648 560539.25 35
  95.0491 2817601.25 182
  113.0597 15385582.0 999
  137.0597 3618726.5 234
  185.1325 507691.0 31
  187.1118 686787.75 43
  195.1016 1155378.625 74
  231.138 3495923.5 226
  331.1904 647777.9375 41
  361.201 4801863.5 311
  515.2639 2326670.25 150
//