ACCESSION: MSBNK-AAFC-AC000947
RECORD_TITLE: Cyclo(VVFF); LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Megan J. Kelman, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Penicillium sp.

CH$NAME: Cyclo(VVFF)
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₈H₃₆N₄O₄
CH$EXACT_MASS: 492.27366
CH$SMILES: O=C(NC(C(C)C)C(NC(CC1=CC=CC=C1)C(NC2CC3=CC=CC=C3)=O)=O)C(C(C)C)NC2=O
CH$IUPAC: InChI=1S/C28H36N4O4/c1-17(2)23-27(35)30-21(15-19-11-7-5-8-12-19)25(33)29-22(16-20-13-9-6-10-14-20)26(34)31-24(18(3)4)28(36)32-23/h5-14,17-18,21-24H,15-16H2,1-4H3,(H,29,33)(H,30,35)(H,31,34)(H,32,36)
CH$LINK: INCHIKEY OWKLJRMFTXDULF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10329850
CH$LINK: PUBCHEM CID:424453

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$CHROMATOGRAPHY: RETENTION_TIME 3.8
AC$CHROMATOGRAPHY: NAPS_RTI 1312
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 288.9217
MS$FOCUSED_ION: PRECURSOR_M/Z 493.2804
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$SPLASH: splash10-000j-0191000000-c14c2cf875207fce8f54
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  120.081 C8H10N1+ 1.8
  199.1439 C10H19N2O2+ -1.04
  219.1488 C13H19N2O1+ -1.82
  247.1441 C14H19N2O2+ -0.03
  267.1501 C17H19N2O1+ 3.38
  295.144 C18H19N2O2+ -0.37
  301.1898 C18H25N2O2+ -4.2
  346.2122 C19H28N3O3+ -0.93
  394.2127 C23H28N3O3+ 0.45
  448.2608 C27H34N3O3+ 2.95
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  72.0816 5503.5810546875 48
  90.9772 4706.6220703125 41
  120.0808 15142.9560546875 134
  199.1441 13340.798828125 118
  219.1492 13050.4970703125 115
  220.9343 18119.279296875 161
  247.1441 36800.51171875 328
  267.1492 6643.7998046875 58
  288.9217 111810.0 999
  295.1441 25607.46875 228
  301.1911 6518.77197265625 57
  346.2125 17714.357421875 157
  394.2125 13633.8369140625 120
  446.8047 4971.50146484375 43
  448.2595 3747.758544921875 32
//