MassBank Record: AC000089



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

ACCESSION: AC000089
RECORD_TITLE: Chaetoglobosin A; LC-ESI-ITFT; MS2; CE=50; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 AC$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 160.0362 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$SPLASH: splash10-03dr-1933000000-5b6d7073c7207a8d85b7 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 57.4536 57.5744 64.978 65.0329 67.3982 68.2673 69.3159 69.8953 121.0644 C8H9O1+ -3.29 130.0648 C9H8N1+ -2.55 132.0054 C4H4O5+ 0.7 152.047 C9H7N1Na1+ -0.5 156.0416 C7H8O4+ -0.65 160.0362 C6H8O5+ -2.57 168.5766 186.0156 C8H5N1O3Na1+ -2.98 187.0233 C8H6N1O3Na1+ -3.64 188.0312 C8H7N1O3Na1+ -3.22 222.0889 C13H13N1O1Na1+ -0.19 240.0999 C13H15N1O2Na1+ 1.65 240.1236 C13H17N2O1Na1+ 1.18 263.3521 287.1172 C19H15N2O1+ -2.42 289.0944 C15H15N1O5+ -0.22 315.1091 C17H17N1O5+ -3.22 317.0875 C17H14N2O3Na1+ -6.81 327.1484 C22H19N2O1+ -2.44 351.146 C21H21N1O4+ -1.45 352.1541 C21H22N1O4+ -0.67 355.1422 C21H20N2O2Na1+ 1.4 361.1632 C21H24N1O3Na1+ -4.56 375.1807 C22H26N1O3Na1+ 0.53 378.1677 C21H25N1O4Na1+ 0.31 430.325 504.0764 C32H12N2O5+ 4.65 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 57.4536 2670.120361328125 33 57.5744 2495.71630859375 31 64.978 3366.649169921875 42 65.0329 2968.936767578125 37 67.3982 2680.712158203125 33 68.2673 2814.31396484375 35 69.3159 3345.246337890625 42 69.8953 2630.482666015625 32 121.0648 3981.92138671875 50 130.0651 26815.220703125 343 132.0053 6530.3154296875 82 152.0471 6286.9443359375 79 156.0417 5646.7607421875 71 160.0366 77759.25 999 168.5766 3127.242431640625 39 186.0162 15666.7265625 200 187.024 4162.99755859375 52 188.0318 16394.029296875 209 222.0889 12945.5625 165 240.0995 28407.587890625 364 240.1233 2659.021240234375 33 263.3521 3494.6220703125 43 287.1179 5353.12548828125 67 289.0945 18232.431640625 233 315.1101 5324.10400390625 67 317.0897 13522.736328125 172 327.1492 4117.5419921875 51 351.1465 5714.951171875 72 352.1543 4977.32470703125 63 355.1417 5696.220703125 72 361.1648 4080.433349609375 51 375.1805 16401.455078125 209 378.1676 7116.50244140625 90 430.325 3299.720947265625 41 504.0741 3723.688232421875 46 //