ACCESSION: MSBNK-AAFC-AC000082
RECORD_TITLE: Chaetoglobosin A; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+
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, 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$NAME: Chaetoglobosin A
CH$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$LINK: KNAPSACK C00011307
CH$LINK: COMPTOX DTXSID20891790

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 20(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$CHROMATOGRAPHY: RETENTION_TIME 3.68
AC$CHROMATOGRAPHY: NAPS_RTI 1236
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 130.0647
MS$FOCUSED_ION: PRECURSOR_M/Z 529.2692
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$SPLASH: splash10-001i-0901020000-003bf1cdd7386a0ba0fc
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  107.0855 C8H11+ -0.37
  109.0647 C7H9O1+ -0.9
  130.0647 C9H8N1+ -3.32
  132.0802 C9H10N1+ -4.42
  135.0799 C9H11O1+ -4.07
  163.0746 C10H11O2+ -4.66
  181.0851 C10H13O3+ -4.54
  185.0701 C11H9N2O1+ -4.53
  200.1062 C13H14N1O1+ -3.99
  329.1635 C19H23N1O4+ 4.06
  331.1789 C19H25N1O4+ 3.28
  347.1738 C19H25N1O5+ 3.1
  349.1897 C19H27N1O5+ 3.79
  380.1843 C23H26N1O4+ -3.52
  382.1996 C23H28N1O4+ -4.43
  483.2624 C31H35N2O3+ -3.8
  493.2468 C32H33N2O3+ -3.61
  511.2573 C32H35N2O4+ -3.61
  529.2676 C32H37N2O5+ -3.98
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  107.0855 710433.375 56
  109.0648 1687748.5 134
  130.0651 12424489.0 999
  132.0808 1381811.25 110
  135.0804 433389.0 33
  163.0754 742976.0 58
  181.0859 440944.28125 34
  185.0709 2633474.75 210
  200.107 753127.75 59
  329.1622 402046.4375 31
  331.1778 617719.6875 48
  347.1727 560214.625 44
  349.1884 578134.0625 45
  380.1856 416600.21875 32
  382.2013 423293.625 33
  483.2642 713751.6875 56
  493.2486 1087213.125 86
  511.2591 2813086.0 225
  529.2697 2082235.375 166
//