MassBank Record: AC000085



 Chaetoglobosin A; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000085
RECORD_TITLE: Chaetoglobosin A; LC-ESI-ITFT; MS2; CE=50; 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$NAME: Chaetoglobosin A CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C32H36N2O5 CH$EXACT_MASS: 528.26243 CH$SMILES: C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C CH$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/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1 CH$LINK INCHIKEY: OUMWCYMRLMEZJH-VOXRAUTJSA-N CH$LINK: CAS 50335-03-0 CH$LINK: PUBCHEM CID:6438437 CH$LINK: CHEMSPIDER 4942914 CH$LINK: KNAPSACK C00011307
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 AC$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 3.51 AC$CHROMATOGRAPHY: NAPS_RTI 1018 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 130.0646 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$SPLASH: splash10-001i-0900000000-9203ee4fd399d1059ff7 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 81.0702 C6H9+ 3.85 107.0854 C8H11+ -1.31 109.0647 C7H9O1+ -0.9 130.0646 C9H8N1+ -4.09 132.0802 C9H10N1+ -4.42 135.0798 C9H11O1+ -4.81 157.1004 C12H13+ -5.04 185.0699 C11H9N2O1+ -5.61 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 81.0699 736080.625 49 107.0855 799824.3125 53 109.0648 555692.1875 36 130.0651 14698169.0 999 132.0808 1154725.0 77 135.0804 536486.5625 35 157.1012 527938.0 34 185.0709 1702856.375 114 //