ACCESSION: MSBNK-AAFC-AC000524
RECORD_TITLE: iso-Roridine E; LC-ESI-ITFT; MS2; CE: 50; 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 50(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$FOCUSED_ION: BASE_PEAK 95.0493
MS$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$SPLASH: splash10-029t-9200000000-4b88a9ee51a18a9bf4cf
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0548 C5H7+ 8.41
  79.0548 C6H7+ 7.13
  81.0706 C6H9+ 8.78
  83.0495 C5H7O1+ 4.26
  85.0654 C5H9O1+ 7.08
  91.0545 C7H7+ 2.9
  95.0493 C6H7O1+ 1.62
  105.0706 C8H9+ 6.78
  113.0597 C6H9O2+ -0.07
  137.0594 C8H9O2+ -2.25
  159.0806 C11H11O1+ 0.94
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  55.0187 2847.754638671875 41
  56.8596 2604.976318359375 38
  57.0708 3194.757080078125 46
  66.1009 3067.06884765625 45
  67.0542 56212.94140625 843
  67.0579 3691.526611328125 54
  69.0342 3129.07958984375 46
  70.1588 2837.75390625 41
  71.0499 16921.705078125 253
  79.0542 4597.5205078125 68
  81.0699 12760.330078125 190
  83.0491 22227.283203125 332
  85.0648 20543.64453125 307
  88.856 2887.034423828125 42
  89.3873 2633.29931640625 38
  91.0542 3684.98876953125 54
  95.0491 66563.5234375 999
  105.0699 4965.2060546875 73
  110.7157 2650.423828125 38
  111.9387 2957.896240234375 43
  113.0597 48246.78125 723
  113.0661 2710.370361328125 39
  120.8829 3074.91357421875 45
  121.4984 2846.156494140625 41
  137.0597 3385.6552734375 49
  159.0804 4980.69970703125 73
  208.7204 3308.44091796875 48
  233.501 3269.172607421875 48
  316.405 4273.89208984375 63
  337.8839 3014.339111328125 44
  399.5877 3554.5703125 52
//