MassBank Record: AC000916

Home Search Record Index

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)

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: 446.2304500000000189174897968769073486328125
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$LINK: CAS 227597-62-8
CH$LINK: INCHIKEY BDGOANHBKYFDGC-KTGRICDKSA-N
CH$LINK: KNAPSACK C00036776
CH$LINK: PUBCHEM CID:137628342

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 1647
AC$CHROMATOGRAPHY: RETENTION_TIME 4.05
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-002b-0014900000-03729db4041b9cbf4f72
PK$ANNOTATION: 163.0746 C10H11O2+ -4.66
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
//