MassBank Record: AC000665



 Fumiquinazoline H; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000665
RECORD_TITLE: Fumiquinazoline H; LC-ESI-ITFT; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$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 405.1317 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-2011930000-9254c4fb15d6d8b7df82 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 276.0763 C16H10N3O2+ -1.61 278.0921 C16H12N3O2+ -1.06 405.1317 C23H18N4O2Na1+ -1.21 423.1429 C23H20N4O3Na1+ 0.35 463.1672 C27H21N5O3+ 7.17 508.1947 C27H27N5O4Na1+ -1.61 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 53.3553 4406.47216796875 82 53.3676 4821.74365234375 90 55.7543 5401.318359375 101 55.9308 4852.1611328125 90 57.4046 4489.50146484375 84 58.0664 5518.47119140625 103 65.664 4685.1171875 87 136.649 5466.6953125 102 153.2299 4834.400390625 90 276.0767 10183.853515625 192 278.0924 9739.6396484375 183 315.8497 5709.896484375 107 324.2758 6635.5869140625 124 342.8102 6143.84033203125 115 405.1322 52761.07421875 999 423.1428 35506.7265625 671 463.1639 7053.05908203125 132 483.3773 6233.22119140625 117 490.1921 19244.27734375 363 508.1955 45410.6015625 859 //

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