MassBank Record: AC000085

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Chaetoglobosin A; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AC000085
RECORD_TITLE: Chaetoglobosin A; LC-ESI-ITFT; MS2; CE: 50; 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 50(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$FOCUSED_ION: BASE_PEAK 130.0646
MS$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$SPLASH: splash10-001i-0900000000-87f5195ad1cc55373b4e
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  81.0702 C6H9+ 3.85
  107.0854 C8H11+ -1.31
  109.0647 C7H9O1+ -0.9
  130.0646 C9H8N1+ -4.09
  132.0802 C9H10N1+ -4.42
  135.0798 C9H11O1+ -4.81
  157.1004 C12H13+ -5.04
  185.0699 C11H9N2O1+ -5.61
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  81.0699 736080.625 49
  107.0855 799824.3125 53
  109.0648 555692.1875 36
  130.0651 14698169.0 999
  132.0808 1154725.0 77
  135.0804 536486.5625 35
  157.1012 527938.0 34
  185.0709 1702856.375 114
//