ACCESSION: MSBNK-AAFC-AC000664
RECORD_TITLE: Fumiquinazoline H; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+Na]+
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$NAME: Fumiquinazoline H
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₇H₂₇N₅O₄
CH$EXACT_MASS: 485.20629
CH$SMILES: CC(C)C[C@H]1C(=O)N2C(N1)[C@@]3(C[C@@H]4C(=O)N[C@](O3)(C5=NC6=CC=CC=C6C(=O)N45)C)C7=CC=CC=C72
CH$IUPAC: InChI=1S/C27H27N5O4/c1-14(2)12-18-23(35)31-19-11-7-5-9-16(19)27(25(31)29-18)13-20-21(33)30-26(3,36-27)24-28-17-10-6-4-8-15(17)22(34)32(20)24/h4-11,14,18,20,25,29H,12-13H2,1-3H3,(H,30,33)/t18-,20+,25?,26+,27+/m0/s1
CH$LINK: INCHIKEY SJNRYASCJOVKHZ-MBLBISRUSA-N
CH$LINK: CAS 278184-55-7
CH$LINK: PUBCHEM CID:101027374
CH$LINK: CHEMSPIDER 8728308
CH$LINK: KNAPSACK C00026231

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$CHROMATOGRAPHY: RETENTION_TIME 3.32
AC$CHROMATOGRAPHY: NAPS_RTI 1027
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 508.1978
MS$FOCUSED_ION: PRECURSOR_M/Z 508.195
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0a4i-0000390000-182e4301efb7be9a0a7a
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  405.134 C25H20N1O3Na1+ 1.13
  423.145 C25H19N4O3+ -0.37
  490.1872 C27H25N5O3Na1+ 4.58
  508.1978 C27H27N5O4Na1+ 4.49
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  405.1335 228047.296875 84
  423.1452 240720.296875 88
  490.185 520587.0625 193
  508.1955 2674959.0 999
//