ACCESSION: MSBNK-AAFC-AC000549
RECORD_TITLE: Chaetoviridin A; LC-ESI-ITFT; MS2; CE: 50; 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 50(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$FOCUSED_ION: BASE_PEAK 195.02
MS$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$SPLASH: splash10-055b-5980000000-77d9c11d292467243871
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.0704 C5H9+ 7.41
  73.0655 C4H9O1+ 9.61
  79.0548 C6H7+ 7.13
  81.0702 C6H9+ 3.85
  83.0495 C5H7O1+ 4.26
  91.0548 C7H7+ 6.19
  135.0798 C9H11O1+ -4.81
  143.0853 C11H11+ -1.68
  145.0648 C10H9O1+ 0.01
  146.0722 C10H10O1+ -2.9
  155.0259 C8H8O1Cl1+ 0.5
  171.0807 C12H11O1+ 1.46
  174.0675 C11H10O2+ -0.2
  179.0258 C10H8O1Cl1+ -0.12
  183.0201 C9H8O2Cl1+ -3.45
  183.0803 C13H11O1+ -0.82
  193.0414 C11H10O1Cl1+ -0.38
  195.02 C10H8O2Cl1+ -3.75
  195.0805 C14H11O1+ 0.26
  207.0201 C11H8O2Cl1+ -3.05
  209.0965 C15H13O1+ 1.9
  210.1038 C15H14O1+ -0.61
  211.0145 C10H8O3Cl1+ -5.41
  221.0367 C12H10O2Cl1+ 1.43
  223.0151 C11H8O3Cl1+ -2.43
  223.0752 C15H11O2+ -0.72
  223.1119 C16H15O1+ 0.65
  225.0302 C11H10O3Cl1+ -4.86
  229.0254 C10H10O4Cl1+ -3.51
  235.0154 C12H8O3Cl1+ -1.03
  237.0313 C12H10O3Cl1+ 0.03
  237.0907 C16H13O2+ -1.32
  245.0372 C14H10O2Cl1+ 3.33
  247.015 C13H8O3Cl1+ -2.6
  249.0317 C13H10O3Cl1+ 1.63
  258.0434 C15H11O2Cl1+ -3.14
  263.0099 C13H8O4Cl1+ -2.48
  263.0469 C14H12O3Cl1+ -0.17
  272.0598 C16H13O2Cl1+ -0.23
  275.0094 C14H8O4Cl1+ -4.19
  295.0587 C17H11O5+ -4.71
  304.0485 C16H13O4Cl1+ -3.89
  333.0868 C18H18O4Cl1+ -6.04
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  55.0549 118947.4921875 392
  57.0343 12294.607421875 39
  69.0699 80700.6484375 266
  73.0648 19053.1640625 62
  79.0542 19164.84765625 62
  81.0699 32292.361328125 105
  83.0491 104518.71875 344
  91.0542 18465.23828125 60
  135.0804 28549.853515625 93
  143.0855 15063.1962890625 48
  145.0648 13204.955078125 42
  146.0726 10217.3427734375 32
  155.0258 17547.65234375 57
  171.0804 10964.693359375 35
  174.0675 11734.6396484375 37
  179.0258 19618.7265625 63
  183.0207 142109.125 469
  183.0804 12739.3212890625 41
  193.0415 13817.9833984375 44
  195.0207 302120.09375 999
  195.0804 11967.2587890625 38
  207.0207 40823.47265625 134
  209.0961 13690.1669921875 44
  210.1039 12045.8076171875 38
  211.0156 49155.6953125 161
  221.0364 12000.99609375 38
  223.0156 11408.3759765625 36
  223.0754 13536.20703125 43
  223.1118 15327.8291015625 49
  225.0313 27806.66015625 91
  229.0262 164013.984375 541
  229.0438 11011.8232421875 35
  235.0156 33930.9609375 111
  237.0313 17218.572265625 55
  237.091 12439.77734375 40
  245.0364 11033.822265625 35
  247.0156 25509.43359375 83
  249.0313 21160.75390625 69
  258.0442 27362.322265625 89
  263.0106 12127.23828125 39
  263.0469 13849.232421875 44
  272.0599 13985.9921875 45
  275.0106 21605.35546875 70
  295.0601 12101.1259765625 39
  304.0497 10205.791015625 32
  333.0888 36045.34765625 118
//