ACCESSION: MSBNK-AAFC-AC000539
RECORD_TITLE: Marticin; LC-ESI-ITFT; MS2; CE: 55; 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
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard

CH$NAME: Marticin
CH$NAME: 2,6-Epoxy-2H-naphth(2,3-d)oxocin-4-carboxylic acid, 1,4,5,6,7,12-hexahydro-8,11-dihydroxy-10-methoxy-2-methyl-7,12-dioxo-, (2alpha,4alpha,6alpha)-(+)-
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₈H₁₆O₉
CH$EXACT_MASS: 376.07941
CH$SMILES: CC12CC3=C(C4=C(C(=O)C=C(C4=O)OC)C(=C3C(O1)CC(O2)C(=O)O)O)O
CH$IUPAC: InChI=1S/C18H16O9/c1-18-5-6-11(8(26-18)4-10(27-18)17(23)24)16(22)12-7(19)3-9(25-2)15(21)13(12)14(6)20/h3,8,10,20,22H,4-5H2,1-2H3,(H,23,24)
CH$LINK: INCHIKEY HNMWDXUKPJZOQD-UHFFFAOYSA-N
CH$LINK: CAS 19196-45-3
CH$LINK: PUBCHEM CID:3084307
CH$LINK: CHEMSPIDER 2341395
CH$LINK: KNAPSACK C00023709

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$CHROMATOGRAPHY: RETENTION_TIME 3.28
AC$CHROMATOGRAPHY: NAPS_RTI 1005
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 287.0569
MS$FOCUSED_ION: PRECURSOR_M/Z 377.0861
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$SPLASH: splash10-05g1-0090000000-78d6da8bc3c5a2ec782a
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  167.035 C8H7O4+ 6.73
  169.0653 C12H9O1+ 2.97
  183.044 C12H7O2+ -0.31
  185.0615 C12H9O2+ 9.68
  187.04 C11H7O3+ 5.53
  197.0611 C13H9O2+ 7.06
  199.0393 C12H7O3+ 1.68
  211.0405 C13H7O3+ 7.27
  215.0712 C13H11O3+ 4.32
  216.0421 C12H8O4+ 1.84
  217.0504 C12H9O4+ 4.02
  219.0659 C12H11O4+ 3.29
  225.056 C14H9O3+ 6.14
  227.035 C13H7O4+ 4.95
  228.0414 C13H8O4+ -1.32
  229.0501 C13H9O4+ 2.5
  231.0662 C13H11O4+ 4.41
  239.0358 C14H7O4+ 8.05
  241.05 C14H9O4+ 1.96
  242.0583 C14H10O4+ 3.91
  243.0672 C14H11O4+ 8.31
  244.0379 C13H8O5+ 5.28
  245.0462 C13H9O5+ 7.19
  253.0508 C15H9O4+ 5.03
  255.028 C14H7O5+ -3.08
  256.0376 C14H8O5+ 3.86
  257.0455 C14H9O5+ 4.13
  257.0817 C15H13O4+ 3.38
  259.0612 C14H11O5+ 4.28
  261.0765 C14H13O5+ 2.9
  269.0448 C15H9O5+ 1.35
  270.0531 C15H10O5+ 3.1
  271.0618 C15H11O5+ 6.31
  273.0407 C14H9O6+ 4.95
  285.0775 C16H13O5+ 6.17
  287.0569 C15H11O6+ 6.62
  289.0699 C15H13O6+ -2.6
  295.0621 C17H11O5+ 6.81
  298.0475 C16H10O6+ 1.09
  299.0557 C16H11O6+ 2.34
  302.0794 C16H14O6+ 3.05
  313.0717 C17H13O6+ 3.35
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  50.0744 17213.443359375 44
  61.4128 16047.7373046875 41
  69.4793 19374.67578125 50
  83.5627 15978.0078125 41
  94.7326 16877.16796875 43
  94.7392 16877.546875 43
  167.0339 31159.61328125 81
  169.0648 32874.8125 85
  183.0441 29324.4609375 76
  185.0597 26561.369140625 69
  187.039 22565.599609375 58
  189.0567 20608.5390625 53
  191.3369 23004.41796875 59
  197.0597 69349.6875 182
  199.039 28156.23828125 73
  211.039 86201.671875 226
  215.0703 30116.73828125 78
  216.0417 27175.83203125 70
  217.0495 37424.91796875 97
  219.0652 22272.607421875 57
  225.0546 100577.625 264
  227.0339 27900.091796875 72
  228.0417 168327.984375 443
  229.0495 121224.765625 319
  231.0652 82122.734375 215
  239.0339 35365.578125 92
  241.0495 44849.79296875 117
  242.0574 97205.421875 255
  243.0652 181291.796875 477
  244.0366 81738.78125 214
  245.0444 135226.984375 356
  253.0495 116044.0546875 305
  255.0288 27157.984375 70
  256.0366 111964.1796875 294
  257.0444 45363.58203125 118
  257.0808 26971.228515625 70
  259.0601 332494.625 877
  261.0757 26361.484375 68
  269.0444 36481.25 95
  270.0523 231484.484375 610
  271.0601 360679.9375 951
  273.0393 119808.7578125 315
  284.0718 21782.861328125 56
  285.0757 140013.09375 368
  287.055 378562.71875 999
  288.0658 38082.45703125 99
  289.0707 34948.75 91
  295.0601 36148.62890625 94
  298.0472 218084.203125 575
  299.055 168955.015625 445
  302.0785 41463.984375 108
  313.0707 175057.828125 461
//