ACCESSION: MSBNK-AAFC-AC000949
RECORD_TITLE: Cyclo(VVFF); LC-ESI-ITFT; MS2; CE: 40; 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 40(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$FOCUSED_ION: BASE_PEAK 120.0811
MS$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$SPLASH: splash10-00dl-9740000000-36378fdc763194f7306c
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  120.0811 C8H10N1+ 2.63
  171.1492 C9H19N2O1+ 0.01
  206.083 C14H10N2+ -4.14
  219.1488 C13H19N2O1+ -1.82
  267.1503 C17H19N2O1+ 4.13
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  72.0816 30137.388671875 367
  90.9772 77966.1328125 951
  117.087 2701.934326171875 31
  120.0808 81891.953125 999
  171.1492 5999.37841796875 72
  206.0839 2783.80810546875 32
  219.1492 22326.642578125 271
  220.9351 21535.3828125 261
  267.1492 4239.287109375 50
  307.8562 3276.4580078125 39
  356.5124 2754.175048828125 32
//