ACCESSION: MSBNK-AAFC-AC000909
RECORD_TITLE: Fumiquinazoline F; LC-ESI-ITFT; MS2; CE: 30; 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
COMMENT: CONFIDENCE isolated standard

CH$NAME: Fumiquinazoline F
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₁H₁₈N₄O₂
CH$EXACT_MASS: 358.14297
CH$SMILES: C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)CC4=CNC5=CC=CC=C54
CH$IUPAC: InChI=1S/C21H18N4O2/c1-12-19-24-17-9-5-3-7-15(17)21(27)25(19)18(20(26)23-12)10-13-11-22-16-8-4-2-6-14(13)16/h2-9,11-12,18,22H,10H2,1H3,(H,23,26)/t12-,18+/m0/s1
CH$LINK: INCHIKEY SUVZUTHVKIBYOH-KPZWWZAWSA-N
CH$LINK: PUBCHEM CID:10089772
CH$LINK: CHEMSPIDER 8179095
CH$LINK: KNAPSACK C00026523
CH$LINK: COMPTOX DTXSID30891847

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$CHROMATOGRAPHY: RETENTION_TIME 3.23
AC$CHROMATOGRAPHY: NAPS_RTI 960
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 228.0776
MS$FOCUSED_ION: PRECURSOR_M/Z 359.1497
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$SPLASH: splash10-003r-0390000000-af5cf1b6537e25a82785
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  130.0658 C9H8N1+ 5.14
  170.0607 C11H8N1O1+ 3.87
  188.0824 C10H10N3O1+ 3.01
  200.0823 C11H10N3O1+ 2.33
  228.0776 C12H10N3O2+ 3.75
  230.0933 C12H12N3O2+ 3.93
  359.1516 C21H19N4O2+ 3.76
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  130.0651 433737.4375 494
  170.06 80037.625 90
  188.0818 51124.98046875 57
  200.0818 36118.97265625 40
  228.0767 875730.5 999
  230.0924 497816.34375 567
  359.1502 85046.3984375 96
//