ACCESSION: MSBNK-NaToxAq-NA003095
RECORD_TITLE: (+)-Costunolide; LC-ESI-ITFT; MS2; CE: 65%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2266

CH$NAME: (+)-Costunolide
CH$NAME: Costunolide
CH$NAME: (3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₀O₂
CH$EXACT_MASS: 232.1463
CH$SMILES: C/C/1=C\CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C
CH$IUPAC: InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1
CH$LINK: CAS 553-21-9
CH$LINK: CHEBI 3900
CH$LINK: KEGG C09382
CH$LINK: PUBCHEM CID:5281437
CH$LINK: INCHIKEY HRYLQFBHBWLLLL-AHNJNIBGSA-N
CH$LINK: CHEMSPIDER 4444782

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.767 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$FOCUSED_ION: PRECURSOR_M/Z 233.1536
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1

PK$SPLASH: splash10-0a5j-2900000000-9fd37733a21725bc393b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -1.2
  69.0336 C4H5O+ 1 69.0335 1.3
  69.0698 C5H9+ 1 69.0699 -1.03
  77.0386 C6H5+ 1 77.0386 0.77
  79.0543 C6H7+ 1 79.0542 0.41
  81.0699 C6H9+ 1 81.0699 0.33
  91.0542 C7H7+ 1 91.0542 -0.3
  93.0699 C7H9+ 1 93.0699 0
  95.0855 C7H11+ 1 95.0855 -0.6
  97.0647 C6H9O+ 1 97.0648 -0.49
  105.0699 C8H9+ 1 105.0699 -0.08
  107.0855 C8H11+ 1 107.0855 0.14
  109.1012 C8H13+ 1 109.1012 0.5
  111.0805 C7H11O+ 1 111.0804 0.38
  117.0698 C9H9+ 1 117.0699 -0.77
  119.0486 C8H7O+ 1 119.0491 -4.51
  119.0855 C9H11+ 1 119.0855 0.04
  121.0647 C8H9O+ 1 121.0648 -0.63
  121.1011 C9H13+ 1 121.1012 -0.51
  123.0799 C8H11O+ 1 123.0804 -4.38
  129.0698 C10H9+ 1 129.0699 -0.52
  131.0855 C10H11+ 1 131.0855 -0.16
  133.1012 C10H13+ 1 133.1012 -0.16
  135.0439 C8H7O2+ 1 135.0441 -1.38
  135.0804 C9H11O+ 1 135.0804 -0.09
  139.0752 C8H11O2+ 1 139.0754 -1.46
  143.0856 C11H11+ 1 143.0855 0.76
  144.0927 C11H12+ 1 144.0934 -4.66
  145.1012 C11H13+ 1 145.1012 0.1
  147.1168 C11H15+ 1 147.1168 -0.13
  149.0598 C9H9O2+ 1 149.0597 0.39
  149.0963 C10H13O+ 1 149.0961 1.45
  155.0856 C12H11+ 1 155.0855 0.7
  157.1013 C12H13+ 1 157.1012 0.77
  159.0802 C11H11O+ 1 159.0804 -1.2
  159.1168 C12H15+ 1 159.1168 0.08
  161.1325 C12H17+ 1 161.1325 0.17
  163.0756 C10H11O2+ 1 163.0754 1.21
  169.1014 C13H13+ 1 169.1012 1.58
  171.1171 C13H15+ 1 171.1168 1.48
  173.0962 C12H13O+ 1 173.0961 0.73
  173.1324 C13H17+ 1 173.1325 -0.56
  177.0908 C11H13O2+ 1 177.091 -1.29
  182.109 C14H14+ 1 182.109 -0.25
  187.1481 C14H19+ 1 187.1481 -0.21
  191.107 C12H15O2+ 1 191.1067 1.98
  197.1321 C15H17+ 1 197.1325 -2.04
  215.1429 C15H19O+ 1 215.143 -0.46
  233.1535 C15H21O2+ 1 233.1536 -0.62
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  67.0541 6013.2 116
  69.0336 941.2 18
  69.0698 3447.6 66
  77.0386 1232.7 23
  79.0543 8201.7 158
  81.0699 20743.7 401
  91.0542 13889.7 268
  93.0699 26848.4 519
  95.0855 24185 467
  97.0647 1635.2 31
  105.0699 39341 760
  107.0855 21192.7 409
  109.1012 5571.2 107
  111.0805 2055.9 39
  117.0698 8819.2 170
  119.0486 1892.2 36
  119.0855 22224.1 429
  121.0647 2472.4 47
  121.1011 7930.7 153
  123.0799 1247.3 24
  129.0698 1986.2 38
  131.0855 48789.2 943
  133.1012 14546.5 281
  135.0439 1717.9 33
  135.0804 1353.7 26
  139.0752 2173.6 42
  143.0856 4227.6 81
  144.0927 2037.6 39
  145.1012 51661.4 999
  147.1168 7551.7 146
  149.0598 1299 25
  149.0963 2110.6 40
  155.0856 1916.7 37
  157.1013 2032.7 39
  159.0802 4917.4 95
  159.1168 23308 450
  161.1325 11812.2 228
  163.0756 2070 40
  169.1014 2199.9 42
  171.1171 1772.5 34
  173.0962 2215.4 42
  173.1324 1767 34
  177.0908 4045.9 78
  182.109 2389.1 46
  187.1481 51241.9 990
  191.107 1852.9 35
  197.1321 2958.6 57
  215.1429 3099 59
  233.1535 1877.3 36
//