ACCESSION: MSBNK-AAFC-AC000103
RECORD_TITLE: 5-hydroxyculmorin; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M-H2O+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$NAME: 5-hydroxyculmorin
CH$NAME: (1S,3R,3aS,4R,6R,8aR,9R)-Decahydro-1,5,5,8a-tetramethyl-1,4-methanoazulene-3,6,9-triol
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C15H26O3
CH$EXACT_MASS: 254.18821
CH$SMILES: C[C@@]12CC[C@H](C([C@H]3[C@@H]1[C@@H](C[C@@]2(C3O)C)O)(C)C)O
CH$IUPAC: InChI=1S/C15H26O3/c1-13(2)9(17)5-6-14(3)10-8(16)7-15(14,4)12(18)11(10)13/h8-12,16-18H,5-7H2,1-4H3/t8-,9-,10+,11+,12?,14-,15-/m1/s1
CH$LINK: INCHIKEY
XFKGEQRMYJCXFK-YTAGIEBCSA-N
CH$LINK: CAS
139680-63-0
CH$LINK: CHEMSPIDER
58828268
CH$LINK: PUBCHEM
CID:122706895
AC$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 2.56
AC$CHROMATOGRAPHY: NAPS_RTI 624
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 175.1473
MS$FOCUSED_ION: PRECURSOR_M/Z 237.1844
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+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: splash10-0pxs-2920000000-5ec98aa6c176eb7dd43b
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
67.0547 C5H7+ 6.92
69.0704 C5H9+ 7.41
81.0702 C6H9+ 3.85
83.0859 C6H11+ 4.33
85.0651 C5H9O1+ 3.55
91.0542 C7H7+ -0.4
93.07 C7H9+ 1.2
95.0491 C6H7O1+ -0.48
95.0856 C7H11+ 0.63
97.0648 C6H9O1+ 0.02
97.1011 C7H13+ -0.95
105.0699 C8H9+ 0.11
107.0855 C8H11+ -0.37
109.0647 C7H9O1+ -0.9
109.1011 C8H13+ -0.84
111.0804 C7H11O1+ -0.45
117.0696 C9H9+ -2.46
119.0852 C9H11+ -2.86
121.1008 C9H13+ -3.24
123.08 C8H11O1+ -3.66
123.1164 C9H15+ -3.61
125.0957 C8H13O1+ -3.21
131.085 C10H11+ -4.12
133.1006 C10H13+ -4.45
135.08 C9H11O1+ -3.33
135.1163 C10H15+ -4.03
137.0956 C9H13O1+ -3.66
137.1317 C10H17+ -5.8
145.1005 C11H13+ -4.77
147.1162 C11H15+ -4.38
149.0954 C10H13O1+ -4.71
149.1317 C11H17+ -5.34
159.1161 C12H15+ -4.68
161.1317 C12H17+ -4.94
163.111 C11H15O1+ -4.62
173.1318 C13H17+ -4.02
175.1473 C13H19+ -4.84
177.1274 C12H17O1+ -0.03
177.1629 C13H21+ -5.08
191.1785 C14H23+ -4.98
201.1628 C15H21+ -4.97
219.1733 C15H23O1+ -4.85
237.1837 C15H25O2+ -5.16
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
59.0498 53589.66015625 39
67.0542 57710.8046875 42
69.0699 171832.25 129
81.0699 194991.484375 146
83.0855 97069.5 72
85.0648 65919.2265625 49
91.0542 49166.02734375 36
93.0699 286416.53125 216
95.0491 47452.58203125 35
95.0855 862593.5625 653
97.0648 61606.796875 45
97.1012 46192.12890625 34
105.0699 176374.015625 132
107.0855 535119.6875 405
109.0648 43337.44921875 31
109.1012 575767.9375 435
111.0804 97440.3359375 72
117.0699 66749.7890625 49
119.0855 533823.625 404
121.1012 560887.0625 424
123.0804 75032.8203125 55
123.1168 204867.578125 154
125.0961 57445.30859375 42
131.0855 138570.3125 104
133.1012 339565.375 256
135.0804 99215.8203125 74
135.1168 376202.09375 284
137.0961 606303.875 459
137.1325 53770.48828125 39
145.1012 450482.75 340
147.1168 218130.578125 164
149.0961 168739.109375 127
149.1325 114506.203125 85
159.1168 595248.625 450
161.1325 319740.1875 241
163.1118 145637.453125 109
173.1325 263436.8125 198
175.1481 1317587.75 999
177.1274 46676.45703125 34
177.1638 467801.59375 354
191.1795 279173.9375 210
201.1638 944519.25 715
219.1744 786935.6875 596
237.1849 330928.5 250
//