ACCESSION: MSBNK-AAFC-AC000538
RECORD_TITLE: Marticin; LC-ESI-ITFT; MS2; CE: 40; 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 40(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$FOCUSED_ION: BASE_PEAK 313.072
MS$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$SPLASH: splash10-01w0-0093000000-305f2d1baa9c2f3b473a
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
211.0401 C13H7O3+ 5.37
227.0713 C14H11O3+ 4.54
229.0505 C13H9O4+ 4.24
243.0661 C14H11O4+ 3.78
245.0454 C13H9O5+ 3.93
253.0507 C15H9O4+ 4.63
255.0648 C15H11O4+ -1.49
257.046 C14H9O5+ 6.08
257.0807 C15H13O4+ -0.51
259.0622 C14H11O5+ 8.14
261.0764 C14H13O5+ 2.52
270.0542 C15H10O5+ 7.17
271.0614 C15H11O5+ 4.83
273.0756 C15H13O5+ -0.52
285.0773 C16H13O5+ 5.47
287.0563 C15H11O6+ 4.53
288.0642 C15H12O6+ 4.77
289.0713 C15H13O6+ 2.24
295.0627 C17H11O5+ 8.85
298.0482 C16H10O6+ 3.44
299.0557 C16H11O6+ 2.34
301.0356 C15H9O7+ 4.46
302.0802 C16H14O6+ 5.7
313.072 C17H13O6+ 4.31
315.0877 C17H15O6+ 4.43
316.0594 C16H12O7+ 5.26
317.0671 C16H13O7+ 4.85
331.0818 C17H15O7+ 1.77
341.0672 C18H13O7+ 4.8
359.0781 C18H15O8+ 5.5
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
94.2898 23024.185546875 31
123.96 24859.234375 34
211.039 25272.86328125 34
227.0703 29160.4296875 40
229.0495 37641.80078125 52
233.2947 23701.611328125 32
243.0652 108236.078125 152
245.0444 168568.15625 238
253.0495 168442.265625 238
255.0652 27696.583984375 38
257.0444 43315.26171875 60
257.0808 27279.6796875 37
259.0601 303567.75 430
261.0757 112884.40625 159
270.0523 37248.81640625 51
271.0601 678706.5 963
273.0757 25999.40625 35
285.0757 330736.8125 469
287.055 475317.5625 674
288.0628 137509.0625 194
289.0707 212888.609375 301
295.0601 54385.3984375 76
298.0472 108191.4921875 152
299.055 223344.96875 316
301.0343 40260.640625 56
301.5258 25509.76953125 35
302.0785 329466.75 467
313.0707 703680.6875 999
315.0863 29737.322265625 41
316.0577 52165.9609375 73
317.0656 48830.2734375 68
331.0812 56908.32421875 79
341.0656 143786.71875 203
359.0761 32593.732421875 45
//
