MassBank Record: AC000088



 Chaetoglobosin A; LC-ESI-ITFT; MS2; CE=35; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000088
RECORD_TITLE: Chaetoglobosin A; LC-ESI-ITFT; MS2; CE=35; R=17500; [M+Na]+
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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 AC$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 551.2501 MS$FOCUSED_ION: PRECURSOR_M/Z 551.2511 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0udi-0000090000-c05451353aa63c255cbd PK$ANNOTATION: m/z tentative_formula mass error(ppm) 160.0363 C6H8O5+ -1.95 240.0981 C12H16O5+ -4.66 287.1145 C16H17N1O4+ -2.46 289.0937 C15H15N1O5+ -2.64 317.0894 C17H14N2O3Na1+ -0.81 352.1533 C21H22N1O4+ -2.94 371.1721 C21H25N1O5+ -1.68 375.1787 C22H26N1O3Na1+ -4.8 422.1924 C23H29N1O5Na1+ -3.31 505.2453 C31H34N2O3Na1+ -1.74 523.2554 C31H36N2O4Na1+ -2.56 551.2501 C32H36N2O5Na1+ -2.81 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 160.0366 61574.2109375 38 240.0992 60572.3046875 38 287.1152 75768.2421875 47 289.0945 67213.4140625 42 317.0897 54137.765625 33 352.1543 66177.7578125 41 371.1727 66217.09375 41 375.1805 64255.265625 40 422.1938 81750.8046875 51 505.2462 117754.5078125 75 523.2567 681868.5 439 551.2517 1549019.5 999 //