MassBank Record: AC000054



 alpha-cyclopiazonic acid; 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: AC000054
RECORD_TITLE: alpha-cyclopiazonic acid; 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$NAME: alpha-cyclopiazonic acid CH$NAME: (6aR,11aS,11bR)-10-Acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C20H20N2O3 CH$EXACT_MASS: 336.14739 CH$SMILES: CC(=O)C1=C([C@@H]2[C@@H]3[C@@H](CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C)O CH$IUPAC: InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1 CH$LINK INCHIKEY: SZINUGQCTHLQAZ-DQYPLSBCSA-N CH$LINK: CAS 18172-33-3 CH$LINK: PUBCHEM CID:54682463 CH$LINK: CHEMSPIDER 21106432
AC$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 3.91 AC$CHROMATOGRAPHY: NAPS_RTI 1237 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 196.1111 MS$FOCUSED_ION: PRECURSOR_M/Z 337.1541 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0002-1900000000-cd1bdbbd3087b0ed8d9f PK$ANNOTATION: m/z tentative_formula mass error(ppm) 70.0656 C4H8N1+ 6.68 98.0601 C5H8N1O1+ 0.59 125.0229 C6H5O3+ -3.31 136.0751 C8H10N1O1+ -4.37 140.0699 C7H10N1O2+ -5.03 143.0333 154.0644 C11H8N1+ -4.75 164.0698 C9H10N1O2+ -4.9 167.0721 C12H9N1+ -5.14 168.0799 C12H10N1+ -5.26 181.0877 C13H11N1+ -5.03 182.0803 C9H12N1O3+ -4.76 196.1111 C14H14N1+ -5.04 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 70.0651 3885586.75 67 98.06 11351392.0 198 125.0233 3774716.75 65 136.0757 2254034.0 38 140.0706 11552796.0 201 143.0333 3159451.75 54 154.0651 3555760.0 61 164.0706 2135041.0 36 167.073 3808551.0 65 168.0808 2515146.0 43 181.0886 4753244.0 82 182.0812 15830305.0 276 196.1121 56967236.0 999 //