ACCESSION: MSBNK-AAFC-AC000548
RECORD_TITLE: Chaetoviridin A; LC-ESI-ITFT; MS2; CE: 35; 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 35(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$SPLASH: splash10-001i-4489000000-16e566f7675a2c3ab956
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.0705 C5H9+ 8.86
  81.0704 C6H9+ 6.32
  83.0495 C5H7O1+ 4.26
  111.0801 C7H11O1+ -3.15
  163.0745 C10H11O2+ -5.27
  183.0205 C9H8O2Cl1+ -1.27
  195.02 C10H8O2Cl1+ -3.75
  207.0203 C11H8O2Cl1+ -2.09
  211.0141 C10H8O3Cl1+ -7.31
  225.0305 C11H10O3Cl1+ -3.53
  229.0256 C10H10O4Cl1+ -2.64
  235.0154 C12H8O3Cl1+ -1.03
  237.0308 C12H10O3Cl1+ -2.08
  249.0303 C13H10O3Cl1+ -3.99
  253.0618 C13H14O3Cl1+ -3.15
  263.0104 C13H8O4Cl1+ -0.58
  263.0469 C14H12O3Cl1+ -0.17
  263.0817 C15H16O2Cl1+ -6.23
  275.0105 C14H8O4Cl1+ -0.19
  277.0252 C14H10O4Cl1+ -3.62
  287.0815 C17H16O2Cl1+ -6.41
  295.0577 C17H11O5+ -8.1
  304.0492 C16H13O4Cl1+ -1.59
  305.0924 C17H18O3Cl1+ -4.92
  315.0778 C18H16O3Cl1+ -1.43
  333.0874 C18H18O4Cl1+ -4.24
  359.0666 C19H16O5Cl1+ -4.09
  415.1283 C23H24O5Cl1+ -5.73
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  55.0549 70158.625 168
  69.0699 58811.42578125 141
  81.0699 22906.041015625 54
  83.0491 197491.1875 476
  111.0804 25052.26171875 59
  163.0754 30349.4296875 72
  183.0207 19287.236328125 45
  195.0207 237506.21875 573
  207.0207 36002.25390625 86
  211.0156 21884.724609375 51
  225.0313 50638.12890625 121
  229.0262 174195.578125 420
  235.0156 32695.18359375 78
  237.0313 20423.646484375 48
  249.0313 24265.537109375 57
  253.0626 58402.6640625 140
  263.0106 22925.66015625 54
  263.0469 33327.52734375 79
  263.0833 58105.6015625 139
  275.0106 27564.23828125 65
  277.0262 13599.3505859375 31
  287.0833 42382.63671875 101
  295.0601 13225.755859375 31
  304.0497 17241.833984375 40
  305.0939 55208.8828125 132
  315.0783 18282.734375 43
  333.0888 413248.75 999
  359.0681 126190.3203125 304
  415.1307 18495.751953125 43
//