MassBank Record: AC000916



 Atranone B; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000916
RECORD_TITLE: Atranone B; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard

CH$NAME: Atranone B CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C25H34O7 CH$EXACT_MASS: 446.23045 CH$SMILES: C/C1=C2[C@H]3[C@H]([C@@](C)(O)O[C@H]3/C(C)=C\C[C@H]4C(C(C)C)=C(OC)C(O[C@]4(C)CC1)=O)C(O/2)=O CH$IUPAC: InChI=1S/C25H34O7/c1-12(2)16-15-9-8-13(3)20-17-18(25(6,28)31-20)22(26)30-19(17)14(4)10-11-24(15,5)32-23(27)21(16)29-7/h8,12,15,17-18,20,28H,9-11H2,1-7H3/b13-8-,19-14+/t15-,17+,18-,20-,24+,25-/m0/s1 CH$LINK: INCHIKEY BDGOANHBKYFDGC-KTGRICDKSA-N CH$LINK: CAS 227597-62-8 CH$LINK: KNAPSACK C00036776
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10(NCE) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 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 4.05 AC$CHROMATOGRAPHY: NAPS_RTI 1647 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 429.2253 MS$FOCUSED_ION: PRECURSOR_M/Z 447.2372 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-002b-0014900000-03729db4041b9cbf4f72 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 163.0746 C10H11O2+ -4.66 181.0848 C10H13O3+ -6.2 195.1007 C11H15O3+ -4.48 205.1215 C13H17O2+ -3.98 223.1314 C13H19O3+ -6.62 237.1472 C14H21O3+ -5.61 263.1628 C16H23O3+ -5.25 281.173 C16H25O4+ -6.2 313.1787 C20H25O3+ -3.62 327.1941 C21H27O3+ -4.24 337.1789 C22H25O3+ -2.77 345.2044 C21H29O4+ -4.77 351.1941 C23H27O3+ -3.95 355.1895 C22H27O4+ -2.52 359.2205 C22H31O4+ -3.34 363.179 C20H27O6+ -3.35 367.225 C24H31O3+ -4.87 369.205 C23H29O4+ -2.84 379.1886 C24H27O4+ -4.74 383.2203 C24H31O4+ -3.65 385.2357 C24H33O4+ -4.29 387.216 C23H31O5+ -1.58 393.2042 C25H29O4+ -4.7 397.1991 C24H29O5+ -4.68 401.2306 C24H33O5+ -4.14 403.2467 C24H35O5+ -3.01 411.2149 C25H31O5+ -4.16 415.2097 C24H31O6+ -4.38 419.2412 C24H35O6+ -3.87 429.2253 C25H33O6+ -4.36 447.2359 C25H35O7+ -4.1 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 163.0754 543449.5625 44 181.0859 512363.25 42 195.1016 2126533.25 177 205.1223 465163.71875 38 223.1329 546492.5625 44 237.1485 1180283.25 98 263.1642 594834.1875 48 281.1747 561285.125 46 313.1798 512569.0625 42 327.1955 550185.5 45 337.1798 402254.65625 32 345.206 882967.25 73 351.1955 452348.375 36 355.1904 381353.1875 31 359.2217 426635.0625 34 363.1802 465039.8125 38 367.2268 991105.5625 82 369.206 1530133.25 127 379.1904 496735.15625 40 383.2217 397450.4375 32 385.2374 1341427.375 111 387.2166 2649955.25 221 393.206 865852.25 71 397.201 1114882.0 92 401.2323 751848.4375 62 403.2479 673956.0625 55 411.2166 4660203.5 390 415.2115 544075.5625 44 419.2428 1101591.875 91 429.2272 11909454.0 999 447.2377 9867604.0 827 //