ACCESSION: MSBNK-AAFC-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
//