MassBank Record: AC000946

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Cyclo(VVFF); LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AC000946
RECORD_TITLE: Cyclo(VVFF); LC-ESI-ITFT; MS2; CE: 10; 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 10(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$FOCUSED_ION: BASE_PEAK 288.9218
MS$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$SPLASH: splash10-0076-0045900000-7bfb1f954743d5ae274b
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  295.1443 C18H19N2O2+ 0.65
  319.0451 C16H7N4O4+ -3.31
  346.2118 C19H28N3O3+ -2.09
  394.2107 C23H28N3O3+ -4.62
  465.2872 C27H37N4O3+ 2.52
  493.2826 C28H37N4O4+ 3.37
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  72.1042 2631.88671875 53
  85.3439 2423.685302734375 49
  95.226 2805.00146484375 57
  99.0396 2567.23486328125 52
  129.5986 3271.244873046875 66
  171.5386 2691.270263671875 54
  192.1427 2707.86181640625 55
  226.9516 3890.97998046875 79
  249.8052 2745.224365234375 55
  278.547 2763.047607421875 56
  288.9218 48234.08203125 999
  295.1441 3436.686767578125 70
  319.0462 3064.523681640625 62
  346.2125 18476.1796875 382
  356.9089 22776.447265625 471
  370.615 3098.00048828125 63
  393.5283 3135.600830078125 64
  394.2125 32926.3046875 681
  424.8982 44937.7109375 930
  446.8137 5072.1162109375 104
  464.816 5496.818359375 112
  465.286 28073.140625 581
  465.3466 2589.899169921875 52
  493.2809 45207.29296875 936
//