ACCESSION: MSBNK-AAFC-AC000546
RECORD_TITLE: Chaetoviridin A; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$FOCUSED_ION: BASE_PEAK 333.0876
MS$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$SPLASH: splash10-001i-1009500000-bab08f3e8a03ed6c45eb
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  83.0495 C5H7O1+ 4.26
  195.0196 C10H8O2Cl1+ -5.8
  253.0624 C13H14O3Cl1+ -0.78
  263.0825 C15H16O2Cl1+ -3.19
  305.0924 C17H18O3Cl1+ -4.92
  333.0876 C18H18O4Cl1+ -3.64
  349.0827 C18H18O5Cl1+ -2.93
  359.0667 C19H16O5Cl1+ -3.82
  361.1557 C21H26O3Cl1+ -2.24
  387.1346 C22H24O4Cl1+ -3.02
  405.1446 C22H26O5Cl1+ -4.27
  415.1291 C23H24O5Cl1+ -3.8
  433.1398 C23H26O6Cl1+ -3.32
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  83.0491 110322.453125 222
  195.0207 23204.015625 45
  253.0626 33242.30078125 66
  263.0833 45673.3203125 91
  305.0939 88849.4296875 178
  333.0888 494329.28125 999
  349.0837 24133.5 47
  359.0681 115237.84375 232
  361.1565 28004.287109375 55
  387.1358 34472.9375 68
  405.1463 84601.7734375 170
  415.1307 91194.046875 183
  433.1412 347124.6875 701
//