ACCESSION: MSBNK-AAFC-AC000911
RECORD_TITLE: Fumiquinazoline F; LC-ESI-ITFT; MS2; CE: 55; 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 55(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$FOCUSED_ION: BASE_PEAK 130.0658
MS$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$SPLASH: splash10-008i-0930000000-5ba2af64da8d8e9709c8
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  115.055 C9H7+ 6.64
  130.0658 C9H8N1+ 5.14
  132.0453 C8H6N1O1+ 6.89
  142.0659 C10H8N1+ 5.41
  147.056 C8H7N2O1+ 4.86
  170.0607 C11H8N1O1+ 3.87
  173.0717 C10H9N2O1+ 4.4
  185.072 C11H9N2O1+ 5.74
  188.0826 C12H12O2+ -3.12
  200.0828 C13H12O2+ -1.93
  214.0617 C11H8N3O2+ 2.84
  215.0702 C11H9N3O2+ 5.96
  228.0777 C12H10N3O2+ 4.19
  230.0933 C12H12N3O2+ 3.93
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  115.0542 11674.8681640625 47
  130.0651 241917.609375 999
  132.0444 9159.7998046875 36
  142.0651 13912.287109375 56
  147.0553 46527.07421875 191
  170.06 49589.59765625 203
  173.0709 206429.734375 852
  185.0709 10795.564453125 43
  188.0832 190800.59375 787
  200.0832 116812.390625 481
  214.0611 14878.2919921875 60
  215.0689 12132.8037109375 49
  228.0767 140725.296875 580
  230.0924 46121.26171875 189
//