ACCESSION: MSBNK-AAFC-AC000759
RECORD_TITLE: Fusaperazine A; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Megan J. Kelman, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Penicillium amphipolaria

CH$NAME: Fusaperazine A
CH$NAME: (3S,6S)-3-[(4-hydroxyphenyl)methyl]-3,6-bis(methylsulfanyl)piperazine-2,5-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₃H₁₆N₂O₃S₂
CH$EXACT_MASS: 312.06023
CH$SMILES: CS[C@H]1C(=O)N[C@@](C(=O)N1)(CC2=CC=C(C=C2)O)SC
CH$IUPAC: InChI=1S/C13H16N2O3S2/c1-19-11-10(17)15-13(20-2,12(18)14-11)7-8-3-5-9(16)6-4-8/h3-6,11,16H,7H2,1-2H3,(H,14,18)(H,15,17)/t11-,13-/m0/s1
CH$LINK: INCHIKEY ALVTZOKFXMRGEB-AAEUAGOBSA-N
CH$LINK: PUBCHEM CID:10267534
CH$LINK: CHEMSPIDER 8443013
CH$LINK: KNAPSACK C00015076
CH$LINK: COMPTOX DTXSID60894003

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$CHROMATOGRAPHY: RETENTION_TIME 3.82
AC$CHROMATOGRAPHY: NAPS_RTI 1317
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 227.0812
MS$FOCUSED_ION: PRECURSOR_M/Z 313.067
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$SPLASH: splash10-0fvj-0192000000-f9426a361c163e2113a6
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  172.0753 C11H10N1O1+ -2.29
  199.0863 C12H11N2O1+ -1.46
  217.0974 C12H13N2O2+ 1.14
  227.0812 C13H11N2O2+ -1.32
  245.0919 C13H13N2O3+ -0.66
  252.0889 C13H18N1S2+ 5.43
  257.0552 C11H15N1O2S2+ 5.16
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  172.0757 20394.546875 54
  199.0866 177342.390625 478
  217.0972 14834.2744140625 39
  227.0815 370050.0625 999
  239.1178 28701.65234375 76
  240.1012 14246.2392578125 37
  244.0495 15472.580078125 40
  245.0921 15609.53515625 41
  252.0875 71762.625 192
  257.0539 15143.1669921875 39
  267.1124 260692.375 703
  285.1229 40258.86328125 107
  295.1073 152979.21875 412
  303.1334 227199.40625 612
//