ACCESSION: MSBNK-NaToxAq-NA002321
RECORD_TITLE: (+)-Costunolide; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2020.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20% (nominal)
AC$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 11.701 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$SPLASH: splash10-001i-0290000000-cb2e18a45d76297c7db1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0541 C6H7+ 1 79.0542 -1.96
  81.0697 C6H9+ 1 81.0699 -1.68
  93.0698 C7H9+ 1 93.0699 -1.15
  95.0855 C7H11+ 1 95.0855 -0.62
  105.0696 C8H9+ 1 105.0699 -2.24
  107.0856 C8H11+ 1 107.0855 0.28
  109.1011 C8H13+ 1 109.1012 -0.8
  119.0855 C9H11+ 1 119.0855 -0.14
  121.1011 C9H13+ 1 121.1012 -0.55
  125.0594 C7H9O2+ 1 125.0597 -2.42
  131.0856 C10H11+ 1 131.0855 0.74
  133.1013 C10H13+ 1 133.1012 0.97
  135.081 C9H11O+ 1 135.0804 4.08
  137.0599 C8H9O2+ 1 137.0597 1.09
  139.0751 C8H11O2+ 1 139.0754 -1.77
  145.1012 C11H13+ 1 145.1012 -0.14
  147.1168 C11H15+ 1 147.1168 -0.25
  151.0756 C9H11O2+ 1 151.0754 1.37
  159.0806 C11H11O+ 1 159.0804 1.29
  159.1169 C12H15+ 1 159.1168 0.47
  161.1326 C12H17+ 1 161.1325 0.74
  163.0754 C10H11O2+ 1 163.0754 0.18
  177.091 C11H13O2+ 1 177.091 -0.07
  187.1482 C14H19+ 1 187.1481 0.36
  189.1632 C14H21+ 1 189.1638 -3.1
  191.1069 C12H15O2+ 1 191.1067 1.03
  197.1325 C15H17+ 1 197.1325 0
  205.1586 C14H21O+ 1 205.1587 -0.21
  215.1431 C15H19O+ 1 215.143 0.11
  233.1536 C15H21O2+ 1 233.1536 0.14
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  79.0541 1231.9 1
  81.0697 10108.3 15
  93.0698 3398.1 5
  95.0855 9884.6 15
  105.0696 5568.2 8
  107.0856 3396.8 5
  109.1011 5193.1 7
  119.0855 3236.7 4
  121.1011 2039.6 3
  125.0594 1524.4 2
  131.0856 5153.5 7
  133.1013 2582.2 3
  135.081 1231 1
  137.0599 2802.3 4
  139.0751 3279.5 4
  145.1012 6029 9
  147.1168 4895.1 7
  151.0756 2794.9 4
  159.0806 1533.1 2
  159.1169 7028.2 10
  161.1326 8929.1 13
  163.0754 3134.6 4
  177.091 11618.6 17
  187.1482 141882.1 216
  189.1632 3697.8 5
  191.1069 3269.8 4
  197.1325 12068.3 18
  205.1586 13059.2 19
  215.1431 77502.2 118
  233.1536 655897.5 999
//