ACCESSION: MSBNK-AAFC-AC000091
RECORD_TITLE: Chaetoglobosin C; 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$NAME: Chaetoglobosin C
CH$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)CCC(=O)C(=O)/C(=C1)/C)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C
CH$IUPAC: InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,24,27,29,33H,8,12-13,15H2,1-4H3,(H,34,38)/b10-7-,18-14-/t17-,19-,22-,24-,27-,29-,31+,32+/m0/s1
CH$LINK: INCHIKEY RIZAHVBYKWUPHQ-MASOQXDXSA-N
CH$LINK: CAS 50645-76-6
CH$LINK: PUBCHEM CID:102093917
CH$LINK: CHEMSPIDER 10235105
CH$LINK: KNAPSACK C00011309

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$CHROMATOGRAPHY: RETENTION_TIME 3.82
AC$CHROMATOGRAPHY: NAPS_RTI 1317
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$SPLASH: splash10-003r-0914170000-3a94354a228a768cdf34
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  130.0647 C9H8N1+ -3.32
  132.0806 C9H10N1+ -1.39
  185.0703 C11H9N2O1+ -3.45
  245.1168 C15H17O3+ -1.74
  310.1431 C19H20N1O3+ -2.17
  328.1531 C19H22N1O4+ -3.77
  331.178 C19H25N1O4+ 0.56
  333.1948 C19H27N1O4+ 4.0
  382.2 C23H28N1O4+ -3.38
  400.2111 C23H30N1O5+ -1.88
  493.2453 C32H33N2O3+ -6.65
  511.2579 C32H35N2O4+ -2.43
  529.2682 C32H37N2O5+ -2.85
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  130.0651 132788.78125 999
  132.0808 18240.388671875 136
  185.0709 7380.35888671875 54
  245.1172 18453.955078125 137
  310.1438 15578.69140625 116
  328.1543 31551.587890625 236
  331.1778 5013.38037109375 36
  333.1935 5456.583984375 40
  382.2013 21741.79296875 162
  400.2119 27037.9453125 202
  493.2486 5836.291015625 42
  511.2591 28920.822265625 216
  529.2697 109933.4453125 826
//