MassBank Record: AC000088

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Chaetoglobosin A; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+Na]+

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

ACCESSION: AC000088
RECORD_TITLE: Chaetoglobosin A; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+Na]+
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 35(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$FOCUSED_ION: BASE_PEAK 551.2501
MS$FOCUSED_ION: PRECURSOR_M/Z 551.2511
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0udi-0000090000-4a293ca4af10631015cb
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  160.0363 C6H8O5+ -1.95
  240.0981 C12H16O5+ -4.66
  287.1145 C16H17N1O4+ -2.46
  289.0937 C15H15N1O5+ -2.64
  317.0894 C17H14N2O3Na1+ -0.81
  352.1533 C21H22N1O4+ -2.94
  371.1721 C21H25N1O5+ -1.68
  375.1787 C22H26N1O3Na1+ -4.8
  422.1924 C23H29N1O5Na1+ -3.31
  505.2453 C31H34N2O3Na1+ -1.74
  523.2554 C31H36N2O4Na1+ -2.56
  551.2501 C32H36N2O5Na1+ -2.81
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  160.0366 61574.2109375 38
  240.0992 60572.3046875 38
  287.1152 75768.2421875 47
  289.0945 67213.4140625 42
  317.0897 54137.765625 33
  352.1543 66177.7578125 41
  371.1727 66217.09375 41
  375.1805 64255.265625 40
  422.1938 81750.8046875 51
  505.2462 117754.5078125 75
  523.2567 681868.5 439
  551.2517 1549019.5 999
//