MassBank Record: AC000948

Home Search Record Index Data Privacy Imprint

Cyclo(VVFF); LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

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

ACCESSION: AC000948
RECORD_TITLE: Cyclo(VVFF); LC-ESI-ITFT; MS2; CE: 30; 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 30(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$FOCUSED_ION: BASE_PEAK 220.9347
MS$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$SPLASH: splash10-00di-3490000000-986c71829a31632bc760
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  120.0809 C8H10N1+ 0.97
  171.1491 C9H19N2O1+ -0.57
  199.1441 C10H19N2O2+ -0.04
  219.1492 C13H19N2O1+ 0.01
  247.144 C14H19N2O2+ -0.44
  267.1481 C17H19N2O1+ -4.11
  295.1432 C18H19N2O2+ -3.08
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  58.0689 2416.2763671875 37
  60.4481 2319.2626953125 35
  72.0816 18645.62890625 293
  90.9772 42424.265625 668
  98.2461 2519.363037109375 38
  120.0808 42645.25390625 671
  120.8151 3125.202880859375 48
  131.7651 2715.058349609375 41
  136.5067 2996.746337890625 46
  150.4431 2603.1455078125 40
  152.1962 2534.760498046875 38
  163.0315 2594.1787109375 39
  168.865 2886.797607421875 44
  171.1492 5800.91845703125 90
  199.1441 5774.18701171875 90
  202.4965 2933.849365234375 45
  219.1492 26894.44921875 423
  220.9347 63407.625 999
  247.1441 17931.455078125 281
  267.1492 19297.4453125 303
  288.9218 25648.9609375 403
  295.1441 4520.80419921875 70
//