ACCESSION: MSBNK-AAFC-AC000523
RECORD_TITLE: iso-Roridine E; LC-ESI-ITFT; MS2; CE: 35; 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 35(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$SPLASH: splash10-03di-6900000000-f4fba4122d8f8ceed9a5
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0547 C5H7+ 6.92
  71.0496 C4H7O1+ 6.39
  81.0702 C6H9+ 3.85
  83.0494 C5H7O1+ 3.06
  85.065 C5H9O1+ 2.37
  93.07 C7H9+ 1.2
  95.0492 C6H7O1+ 0.57
  105.0698 C8H9+ -0.84
  109.0646 C7H9O1+ -1.82
  113.0595 C6H9O2+ -1.84
  119.0488 C8H7O1+ -2.91
  131.085 C10H11+ -4.12
  137.059 C8H9O2+ -5.17
  141.0539 C7H9O3+ -5.09
  143.0848 C11H11+ -5.17
  157.1004 C12H13+ -5.04
  159.0797 C11H11O1+ -4.71
  159.116 C12H15+ -5.3
  185.1315 C14H17+ -5.38
  187.1107 C13H15O1+ -5.63
  231.1367 C15H19O2+ -5.49
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  67.0542 4640474.5 200
  71.0491 2431005.0 104
  81.0699 1005383.5625 42
  83.0491 3910640.75 168
  85.0648 3520280.5 151
  93.0699 856269.75 36
  95.0491 10876103.0 470
  105.0699 1379538.375 58
  109.0648 1275878.625 54
  113.0597 23079026.0 999
  119.0491 951868.125 40
  131.0855 870580.3125 36
  137.0597 3543060.5 152
  141.0546 962544.75 40
  143.0855 849774.4375 35
  157.1012 781558.8125 32
  159.0804 1044961.375 44
  159.1168 846637.1875 35
  185.1325 1030165.625 43
  187.1118 1108284.0 47
  231.138 1371677.25 58
//