ACCESSION: MSBNK-AAFC-AC000174
RECORD_TITLE: Koninginin E; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, J. David Miller, 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$NAME: Koninginin E
CH$NAME: (2S,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C16H26O4
CH$EXACT_MASS: 282.18312
CH$SMILES: CCCCCC[C@@H]([C@@H]1CCC2=C(O1)[C@@H](CCC2=O)O)O
CH$IUPAC: InChI=1S/C16H26O4/c1-2-3-4-5-6-13(18)15-10-7-11-12(17)8-9-14(19)16(11)20-15/h13-15,18-19H,2-10H2,1H3/t13-,14+,15-/m0/s1
CH$LINK: INCHIKEY
INHVGPIPHZJQOP-ZNMIVQPWSA-N
CH$LINK: CAS
154631-25-1
CH$LINK: PUBCHEM
CID:11426065
CH$LINK: CHEMSPIDER
9600941
CH$LINK: KNAPSACK
C00023955
CH$LINK: COMPTOX
DTXSID00891814
AC$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 3.57
AC$CHROMATOGRAPHY: NAPS_RTI 1170
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 153.0904
MS$FOCUSED_ION: PRECURSOR_M/Z 283.1899
MS$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: splash10-0ug0-7900000000-ce7941136b4900a0f8e1
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
67.0548 C5H7+ 8.41
69.0704 C5H9+ 7.41
71.0496 C4H7O1+ 6.39
79.0546 C6H7+ 4.6
81.034 C5H5O1+ 6.24
81.0703 C6H9+ 5.08
83.0493 C5H7O1+ 1.85
85.1015 C6H13+ 3.62
87.0444 C4H7O2+ 3.95
89.0599 C4H9O2+ 2.16
91.0545 C7H7+ 2.9
93.07 C7H9+ 1.2
95.0128 C5H3O2+ 0.51
95.0493 C6H7O1+ 1.62
95.0856 C7H11+ 0.63
97.0651 C6H9O1+ 3.11
105.0698 C8H9+ -0.84
107.0491 C7H7O1+ -0.43
107.0855 C8H11+ -0.37
109.0647 C7H9O1+ -0.9
113.0961 C7H13O1+ -0.02
117.0697 C9H9+ -1.61
119.0491 C8H7O1+ -0.39
121.0641 C8H9O1+ -5.77
121.1011 C9H13+ -0.76
123.0437 C7H7O2+ -2.89
125.0594 C7H9O2+ -2.46
131.0853 C10H11+ -1.83
135.08 C9H11O1+ -3.33
137.0593 C8H9O2+ -2.98
143.0698 C7H11O3+ -3.29
149.0958 C10H13O1+ -2.03
153.0904 C9H13O2+ -4.0
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
53.0029 15173.6357421875 33
55.0186 59786.88671875 134
55.0549 15420.970703125 34
57.0705 98837.9375 223
67.0542 40440.046875 90
69.0699 39469.0859375 88
71.0491 20698.087890625 45
79.0542 109246.5703125 247
81.0335 18548.91015625 41
81.0699 72739.2109375 164
83.0491 16985.97265625 37
85.1012 199684.546875 452
87.0441 33522.07421875 75
89.0597 25328.68359375 56
91.0542 36623.15625 82
93.0699 68772.0 155
95.0128 17190.46484375 38
95.0491 69962.5390625 157
95.0855 64664.6171875 145
97.0648 23202.7265625 51
105.0699 18172.802734375 40
107.0491 63270.58984375 142
107.0855 53766.13671875 121
109.0648 67454.75 152
113.0961 72474.78125 163
117.0699 50610.19140625 113
119.0491 22606.015625 50
121.0648 17772.55078125 39
121.1012 14434.9423828125 31
123.0441 36410.328125 81
125.0597 132550.6875 299
131.0855 21765.44921875 48
135.0804 160312.546875 362
137.0597 79657.75 179
143.0703 38946.265625 87
149.0961 16292.1962890625 35
153.091 440430.46875 999
//
