MassBank Record: AC000911

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Fumiquinazoline F; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+

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

ACCESSION: 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: 358.1429699999999911597114987671375274658203125
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$LINK: CHEMSPIDER 8179095
CH$LINK: COMPTOX DTXSID30891847
CH$LINK: INCHIKEY SUVZUTHVKIBYOH-KPZWWZAWSA-N
CH$LINK: KNAPSACK C00026523
CH$LINK: PUBCHEM CID:10089772

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 960
AC$CHROMATOGRAPHY: RETENTION_TIME 3.23
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-008i-0930000000-5ba2af64da8d8e9709c8
PK$ANNOTATION: 115.055 C9H7+ 6.64
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
//