MassBank Record: AC000082



 Chaetoglobosin A; 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: AC000082
RECORD_TITLE: Chaetoglobosin A; 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$NAME: Chaetoglobosin A CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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 3.51 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 130.0647 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$SPLASH: splash10-001i-0901020000-68e9cebc91dd5b48507e PK$ANNOTATION: m/z tentative_formula mass error(ppm) 107.0855 C8H11+ -0.37 109.0647 C7H9O1+ -0.9 130.0647 C9H8N1+ -3.32 132.0802 C9H10N1+ -4.42 135.0799 C9H11O1+ -4.07 163.0746 C10H11O2+ -4.66 181.0851 C10H13O3+ -4.54 185.0701 C11H9N2O1+ -4.53 200.1062 C13H14N1O1+ -3.99 329.1635 C19H23N1O4+ 4.06 331.1789 C19H25N1O4+ 3.28 347.1738 C19H25N1O5+ 3.1 349.1897 C19H27N1O5+ 3.79 380.1843 C23H26N1O4+ -3.52 382.1996 C23H28N1O4+ -4.43 483.2624 C31H35N2O3+ -3.8 493.2468 C32H33N2O3+ -3.61 511.2573 C32H35N2O4+ -3.61 529.2676 C32H37N2O5+ -3.98 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 107.0855 710433.375 56 109.0648 1687748.5 134 130.0651 12424489.0 999 132.0808 1381811.25 110 135.0804 433389.0 33 163.0754 742976.0 58 181.0859 440944.28125 34 185.0709 2633474.75 210 200.107 753127.75 59 329.1622 402046.4375 31 331.1778 617719.6875 48 347.1727 560214.625 44 349.1884 578134.0625 45 380.1856 416600.21875 32 382.2013 423293.625 33 483.2642 713751.6875 56 493.2486 1087213.125 86 511.2591 2813086.0 225 529.2697 2082235.375 166 //