ACCESSION: MSBNK-AAFC-AC000761
RECORD_TITLE: Fusaperazine A; LC-ESI-ITFT; MS2; CE: 55; 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 55(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$SPLASH: splash10-0f6t-0960000000-bc0f6ac7991393dff037
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  156.068 C10H8N2+ -1.29
  172.0753 C11H10N1O1+ -2.29
  173.0831 C11H11N1O1+ -2.43
  184.0629 C11H8N2O1+ -1.15
  198.0913 C13H12N1O1+ -0.23
  199.0863 C12H11N2O1+ -1.46
  200.0703 C12H10N1O2+ -1.52
  209.0701 C13H9N2O1+ -4.01
  212.0575 C12H8N2O2+ -2.46
  227.0812 C13H11N2O2+ -1.32
  237.0657 C12H15N1S2+ 6.94
  251.0813 C13H17N1S2+ 6.35
  252.0889 C13H18N1S2+ 5.43
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  59.05 33522.65625 81
  156.0682 38044.96875 92
  172.0757 143491.765625 351
  173.0835 14448.1748046875 34
  184.0631 182502.15625 447
  198.0913 31194.146484375 75
  199.0866 407330.0625 999
  200.0706 14638.8740234375 34
  209.0709 17274.779296875 41
  212.058 25858.150390625 62
  212.1066 16343.58984375 39
  213.1144 13222.3779296875 31
  223.0859 14494.078125 34
  224.0941 43227.4296875 105
  227.0815 41845.93359375 101
  237.0641 79747.296875 194
  239.1175 34599.72265625 83
  251.0797 14549.71875 34
  252.0875 213105.875 522
  267.1121 20663.947265625 49
//