ACCESSION: MSBNK-NaToxAq-NA003460
RECORD_TITLE: (+)-Costunolide; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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 11.752 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9859
MS$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$SPLASH: splash10-05ng-4900000000-a7696c97f92d58eb9b0e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -1.23
  67.0542 C5H7+ 1 67.0542 0.21
  69.0699 C5H9+ 1 69.0699 0.98
  77.0386 C6H5+ 1 77.0386 0.02
  79.0543 C6H7+ 1 79.0542 0.71
  81.0699 C6H9+ 1 81.0699 0.41
  91.0543 C7H7+ 1 91.0542 0.38
  93.0699 C7H9+ 1 93.0699 0.74
  95.0856 C7H11+ 1 95.0855 0.47
  103.0544 C8H7+ 1 103.0542 1.67
  105.0699 C8H9+ 1 105.0699 0.56
  107.0856 C8H11+ 1 107.0855 0.99
  115.0541 C9H7+ 1 115.0542 -0.68
  116.062 C9H8+ 1 116.0621 -0.08
  117.07 C9H9+ 1 117.0699 0.65
  119.0856 C9H11+ 1 119.0855 0.66
  121.0648 C8H9O+ 1 121.0648 -0.33
  121.1014 C9H13+ 1 121.1012 1.86
  128.0623 C10H8+ 1 128.0621 1.61
  129.07 C10H9+ 1 129.0699 0.66
  130.0778 C10H10+ 1 130.0777 0.66
  131.0856 C10H11+ 1 131.0855 0.31
  132.0929 C10H12+ 1 132.0934 -3.61
  133.0647 C9H9O+ 1 133.0648 -0.77
  133.1012 C10H13+ 1 133.1012 0.09
  135.0443 C8H7O2+ 1 135.0441 1.46
  135.081 C9H11O+ 1 135.0804 4.22
  142.078 C11H10+ 1 142.0777 1.87
  143.0856 C11H11+ 1 143.0855 0.36
  144.0934 C11H12+ 1 144.0934 0.14
  145.1013 C11H13+ 1 145.1012 0.86
  146.1092 C11H14+ 1 146.109 1.16
  147.1167 C11H15+ 1 147.1168 -1.13
  157.1013 C12H13+ 1 157.1012 0.8
  158.1085 C12H14+ 1 158.109 -2.88
  159.0804 C11H11O+ 1 159.0804 -0.13
  159.117 C12H15+ 1 159.1168 0.87
  161.1328 C12H17+ 1 161.1325 1.7
  167.0857 C13H11+ 1 167.0855 0.77
  172.1241 C13H16+ 1 172.1247 -3.43
  187.1485 C14H19+ 1 187.1481 1.92
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  55.0542 1331.4 21
  67.0542 10107.7 166
  69.0699 3824.7 62
  77.0386 5675.5 93
  79.0543 21840.9 359
  81.0699 26116.1 429
  91.0543 48744.6 802
  93.0699 27215.9 447
  95.0856 17993.7 296
  103.0544 4058.9 66
  105.0699 60714.1 999
  107.0856 14243 234
  115.0541 4404.1 72
  116.062 5953.3 97
  117.07 24278.4 399
  119.0856 27236.9 448
  121.0648 2874.5 47
  121.1014 2399.3 39
  128.0623 2956.2 48
  129.07 7597.5 125
  130.0778 8757 144
  131.0856 45916.8 755
  132.0929 2279.4 37
  133.0647 1318.2 21
  133.1012 10081.2 165
  135.0443 2018.4 33
  135.081 1743.7 28
  142.078 2037 33
  143.0856 9519.9 156
  144.0934 3676.8 60
  145.1013 32015.6 526
  146.1092 1442.9 23
  147.1167 2320.1 38
  157.1013 5215.6 85
  158.1085 1453.3 23
  159.0804 1587.1 26
  159.117 9308.5 153
  161.1328 3343.4 55
  167.0857 3751.6 61
  172.1241 1899.7 31
  187.1485 5202.9 85
//