MassBank Record: AC000280

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Walleminone; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AC000280
RECORD_TITLE: Walleminone; LC-ESI-ITFT; MS2; CE: 30; 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
COMMENT: CONFIDENCE isolated standard

CH$NAME: Walleminone
CH$NAME: (1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C15H24O3
CH$EXACT_MASS: 252.172550000000001091393642127513885498046875
CH$SMILES: C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O
CH$IUPAC: InChI=1S/C15H24O3/c1-8-5-13(17)14(18)9(2)12(16)6-11-10(8)7-15(11,3)4/h9-11,13-14,17-18H,1,5-7H2,2-4H3/t9-,10+,11-,13-,14+/m1/s1
CH$LINK: CAS 221536-63-6
CH$LINK: CHEMSPIDER 71044098
CH$LINK: COMPTOX DTXSID40891792
CH$LINK: INCHIKEY NGQXJSTYWWTPOG-VGYDOTAVSA-N
CH$LINK: PUBCHEM CID:15431312

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 1094
AC$CHROMATOGRAPHY: RETENTION_TIME 3.44
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 253.1785
MS$FOCUSED_ION: PRECURSOR_M/Z 253.1793
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0umr-2910000000-28062f824238c7ee7739
PK$ANNOTATION: 67.0547 C5H7+ 6.92
  97.0648 C6H9O1+ 0.02
  103.039 C4H7O3+ 0.33
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  57.0341 1109563.875 34
  57.0705 1223620.5 37
  67.0542 3228283.25 101
  69.0335 1184380.875 36
  69.0699 3826823.25 120
  71.0491 1361835.5 42
  81.0699 4618014.5 145
  83.0491 3815214.75 120
  83.0855 6070190.5 191
  85.0284 1632783.5 50
  85.0648 2511895.0 78
  91.0542 1247837.875 38
  93.0699 5433846.0 171
  95.0491 3871567.5 122
  95.0855 10504610.0 332
  97.0648 2286240.0 71
  99.0441 1732836.125 54
  103.039 1636705.0 51
  105.0699 4126104.0 130
  107.0855 8621594.0 273
  109.0648 8160647.0 258
  109.1012 9036335.0 286
  111.0804 1663542.5 51
  113.0597 1412482.5 43
  119.0855 10473457.0 331
  121.0648 1007646.4375 31
  121.1012 17537866.0 556
  123.0804 4135216.75 130
  123.1168 8346038.5 264
  125.0597 8302124.0 262
  125.0961 1902938.25 59
  127.0754 1461339.375 45
  133.1012 12072017.0 382
  135.1168 9549429.0 302
  137.0961 8950247.0 283
  137.1325 1901014.125 59
  139.1118 1480569.125 46
  141.091 1144177.75 35
  145.1012 2892187.5 90
  147.1168 5698263.0 180
  149.0961 2409306.0 75
  149.1325 1532607.375 47
  151.1118 3128666.75 98
  151.1481 4226711.0 133
  153.091 1808839.0 56
  153.1274 1458180.5 45
  155.0703 8187447.5 259
  155.1067 2680786.5 84
  159.1168 1526483.125 47
  161.0961 4474387.5 141
  161.1325 8980773.0 284
  163.1118 7481014.5 236
  165.091 2267339.25 71
  167.1067 4575491.5 144
  173.1325 1590568.375 49
  175.1118 1797718.75 56
  175.1481 13713715.0 434
  177.1274 1247161.75 38
  179.1067 17137794.0 543
  179.1431 6094753.5 192
  181.1223 7894769.5 249
  189.1638 3956148.75 124
  193.1223 1229049.25 38
  193.1587 1893011.125 59
  197.1172 2739065.5 86
  199.1481 1508837.25 46
  217.1587 5007444.5 158
  235.1693 10330623.0 327
  253.1798 31459460.0 999
//