ACCESSION: MSBNK-AAFC-AC000547
RECORD_TITLE: Chaetoviridin A; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE isolated standard

CH$NAME: Chaetoviridin A
CH$NAME: (6aS)-5-chloro-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₃H₂₅ClO₆
CH$EXACT_MASS: 432.13396
CH$SMILES: CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@@H](C)[C@@H](C)O)C2=CO1)C)Cl
CH$IUPAC: InChI=1S/C23H25ClO6/c1-6-11(2)7-8-14-9-15-16(10-29-14)18-17(20(26)12(3)13(4)25)22(28)30-23(18,5)21(27)19(15)24/h7-13,25H,6H2,1-5H3/b8-7+/t11-,12-,13+,23-/m0/s1
CH$LINK: INCHIKEY HWSQVPGTQUYLEQ-CCBHEJLASA-N
CH$LINK: CAS 128252-98-2
CH$LINK: PUBCHEM CID:6450533
CH$LINK: CHEMSPIDER 4953135
CH$LINK: COMPTOX DTXSID80893270

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$CHROMATOGRAPHY: RETENTION_TIME 4.21
AC$CHROMATOGRAPHY: NAPS_RTI 1511
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 333.0874
MS$FOCUSED_ION: PRECURSOR_M/Z 433.1407
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$SPLASH: splash10-001i-3249000000-97ec64338171d29b54d4
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.0704 C5H9+ 7.41
  81.0703 C6H9+ 5.08
  83.0495 C5H7O1+ 4.26
  101.0597 C5H9O2+ -0.08
  111.0808 C7H11O1+ 3.15
  163.0749 C10H11O2+ -2.82
  195.0199 C10H8O2Cl1+ -4.27
  207.0197 C11H8O2Cl1+ -4.99
  225.0307 C11H10O3Cl1+ -2.64
  229.0254 C10H10O4Cl1+ -3.51
  235.0154 C12H8O3Cl1+ -1.03
  249.0306 C13H10O3Cl1+ -2.79
  253.0621 C13H14O3Cl1+ -1.97
  263.0464 C14H12O3Cl1+ -2.08
  263.0823 C15H16O2Cl1+ -3.95
  275.0099 C14H8O4Cl1+ -2.37
  287.0824 C17H16O2Cl1+ -3.27
  305.0928 C17H18O3Cl1+ -3.61
  331.0735 C18H16O4Cl1+ 1.03
  333.0874 C18H18O4Cl1+ -4.24
  359.0661 C19H16O5Cl1+ -5.49
  387.1331 C22H24O4Cl1+ -6.89
  415.1285 C23H24O5Cl1+ -5.25
  433.1403 C23H26O6Cl1+ -2.17
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  55.055 49787.74609375 94
  69.0699 34320.3046875 64
  81.0699 23796.234375 44
  83.0491 176130.515625 335
  101.0597 16840.826171875 31
  111.0804 20604.369140625 38
  163.0754 18329.923828125 34
  195.0207 138653.203125 263
  207.0207 22903.16796875 42
  225.0313 35074.42578125 66
  229.0262 99624.171875 189
  235.0156 17317.05859375 32
  249.0313 17088.830078125 31
  253.0626 54101.8046875 102
  263.0469 24981.12109375 46
  263.0833 77594.6796875 147
  275.0106 21101.2109375 39
  287.0833 42020.15234375 79
  305.0939 89827.2265625 170
  331.0732 20473.833984375 38
  333.0888 523325.40625 999
  359.0681 152666.5 290
  387.1358 26155.53515625 48
  415.1307 37514.6171875 70
  433.1412 26448.470703125 49
//