MassBank Record: AC000091



 Chaetoglobosin C; LC-ESI-ITFT; MS2; CE=20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000091
RECORD_TITLE: Chaetoglobosin C; LC-ESI-ITFT; MS2; CE=20; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, J. David Miller, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
COMMENT: CONFIDENCE isolated standard

CH$NAME: Chaetoglobosin C CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C32H36N2O5 CH$EXACT_MASS: 528.26243 CH$SMILES: C[C@H]/1C/C=C\[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)CCC(=O)C(=O)/C(=C1)/C)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C CH$IUPAC: InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,24,27,29,33H,8,12-13,15H2,1-4H3,(H,34,38)/b10-7-,18-14-/t17-,19-,22-,24-,27-,29-,31+,32+/m0/s1 CH$LINK INCHIKEY: RIZAHVBYKWUPHQ-MASOQXDXSA-N CH$LINK: CAS 50645-76-6 CH$LINK: PUBCHEM CID:102093917 CH$LINK: CHEMSPIDER 10235105 CH$LINK: KNAPSACK C00011309
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 3.83 AC$CHROMATOGRAPHY: NAPS_RTI 1193 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 130.0647 MS$FOCUSED_ION: PRECURSOR_M/Z 529.2692 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-003r-0914170000-2d384ef484cdab14352b PK$ANNOTATION: m/z tentative_formula mass error(ppm) 130.0647 C9H8N1+ -3.32 132.0806 C9H10N1+ -1.39 185.0703 C11H9N2O1+ -3.45 245.1168 C15H17O3+ -1.74 310.1431 C19H20N1O3+ -2.17 328.1531 C19H22N1O4+ -3.77 331.178 C19H25N1O4+ 0.56 333.1948 C19H27N1O4+ 4.0 382.2 C23H28N1O4+ -3.38 400.2111 C23H30N1O5+ -1.88 493.2453 C32H33N2O3+ -6.65 511.2579 C32H35N2O4+ -2.43 529.2682 C32H37N2O5+ -2.85 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 130.0651 132788.78125 999 132.0808 18240.388671875 136 185.0709 7380.35888671875 54 245.1172 18453.955078125 137 310.1438 15578.69140625 116 328.1543 31551.587890625 236 331.1778 5013.38037109375 36 333.1935 5456.583984375 40 382.2013 21741.79296875 162 400.2119 27037.9453125 202 493.2486 5836.291015625 42 511.2591 28920.822265625 216 529.2697 109933.4453125 826 //