ACCESSION: MSBNK-AAFC-AC000760
RECORD_TITLE: Fusaperazine A; LC-ESI-ITFT; MS2; CE: 40; 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 40(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$FOCUSED_ION: BASE_PEAK 199.0863
MS$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$SPLASH: splash10-002b-0690000000-9994f8c9baa22f005a12
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  172.0754 C11H10N1O1+ -1.71
  184.0627 C11H8N2O1+ -2.24
  199.0863 C12H11N2O1+ -1.46
  227.0811 C13H11N2O2+ -1.76
  252.0889 C13H18N1S2+ 5.43
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.0499 19580.259765625 38
  172.0757 79687.46875 160
  184.0631 30597.32421875 61
  199.0866 493253.71875 999
  213.114 16801.640625 33
  227.0815 292710.21875 592
  239.1177 61247.73046875 123
  252.0875 202687.15625 409
  267.1126 177282.625 358
  295.1076 35290.36328125 70
  303.1343 36588.5234375 73
//