ACCESSION: MSBNK-AAFC-AC000414
RECORD_TITLE: Alantrypinone; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+Na]+
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$NAME: Alantrypinone
CH$NAME: (1'S,3S,12'S)-12'-Methyl-3'H,15'H-spiro[indole-3,13'-[2,10,16]triazatetracyclo[10.2.2.02,11.04,9]hexadeca[4,6,8,10]tetraene]-2,3',15'(1H)-trione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₁H₁₆N₄O₃
CH$EXACT_MASS: 372.12223
CH$SMILES: C[C@]12C3=NC4=CC=CC=C4C(=O)N3[C@H](C[C@@]15C6=CC=CC=C6NC5=O)C(=O)N2
CH$IUPAC: InChI=1S/C21H16N4O3/c1-20-18-22-13-8-4-2-6-11(13)17(27)25(18)15(16(26)24-20)10-21(20)12-7-3-5-9-14(12)23-19(21)28/h2-9,15H,10H2,1H3,(H,23,28)(H,24,26)/t15-,20+,21+/m1/s1
CH$LINK: INCHIKEY COXWNIZQNAMTQL-NQERJWCQSA-N
CH$LINK: PUBCHEM CID:10666980
CH$LINK: CHEMSPIDER 9935174
CH$LINK: KNAPSACK C00026621
CH$LINK: COMPTOX DTXSID70891846

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 30(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$CHROMATOGRAPHY: RETENTION_TIME 2.74
AC$CHROMATOGRAPHY: NAPS_RTI 716
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 250.0595
MS$FOCUSED_ION: PRECURSOR_M/Z 395.1109
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$SPLASH: splash10-0udj-2297000000-d9476953cc82947134bf
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  250.0595 C14H11O3Na1+ -2.16
  331.04 C21H5N3O2+ 7.21
  395.113 C21H16N4O3Na1+ 3.92
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.0571 2002.5631103515625 36
  63.5181 2078.541748046875 38
  65.3046 1988.8045654296875 36
  68.5693 2125.5830078125 38
  73.2315 2153.557861328125 39
  84.8343 2613.885986328125 48
  84.9605 2739.79248046875 50
  106.8584 2412.85693359375 44
  111.6836 2379.84423828125 43
  127.1776 2335.38232421875 42
  130.5009 2861.6630859375 52
  153.5867 2345.4365234375 43
  250.06 53201.578125 999
  331.0376 2868.4140625 52
  395.1115 38726.17578125 726
//