ACCESSION: MSBNK-AAFC-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$LINK: KNAPSACK C00036776
CH$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$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//