ACCESSION: MSBNK-NaToxAq-NA002323
RECORD_TITLE: (+)-Costunolide; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
AC$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$SPLASH: splash10-001r-0970000000-de826b8418436e768576
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0697 C6H9+ 1 81.0699 -2.25
  91.0539 C7H7+ 1 91.0542 -3.72
  93.0698 C7H9+ 1 93.0699 -0.66
  95.0855 C7H11+ 1 95.0855 -0.78
  105.0699 C8H9+ 1 105.0699 0.3
  107.0855 C8H11+ 1 107.0855 -0.58
  109.1012 C8H13+ 1 109.1012 -0.1
  119.0854 C9H11+ 1 119.0855 -0.84
  121.1013 C9H13+ 1 121.1012 1.22
  125.0597 C7H9O2+ 1 125.0597 -0.04
  131.0855 C10H11+ 1 131.0855 -0.31
  133.1011 C10H13+ 1 133.1012 -0.52
  135.1168 C10H15+ 1 135.1168 -0.28
  137.0597 C8H9O2+ 1 137.0597 0.31
  139.0753 C8H11O2+ 1 139.0754 -0.57
  145.1012 C11H13+ 1 145.1012 0.49
  147.1168 C11H15+ 1 147.1168 0.06
  151.0755 C9H11O2+ 1 151.0754 0.86
  157.1015 C12H13+ 1 157.1012 1.94
  159.0806 C11H11O+ 1 159.0804 0.81
  159.1168 C12H15+ 1 159.1168 -0.01
  161.1325 C12H17+ 1 161.1325 0.36
  163.0756 C10H11O2+ 1 163.0754 1.68
  173.0961 C12H13O+ 1 173.0961 0.2
  173.1325 C13H17+ 1 173.1325 0.15
  177.0911 C11H13O2+ 1 177.091 0.45
  187.1481 C14H19+ 1 187.1481 0.12
  189.164 C14H21+ 1 189.1638 1.42
  191.1068 C12H15O2+ 1 191.1067 0.95
  197.1324 C15H17+ 1 197.1325 -0.23
  205.1586 C14H21O+ 1 205.1587 -0.58
  215.143 C15H19O+ 1 215.143 -0.24
  233.1536 C15H21O2+ 1 233.1536 -0.06
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  81.0697 14909 58
  91.0539 2141.9 8
  93.0698 7398.6 28
  95.0855 16012.1 62
  105.0699 12708.4 49
  107.0855 9380.8 36
  109.1012 6612 25
  119.0854 6308.7 24
  121.1013 4361.4 16
  125.0597 3173.9 12
  131.0855 9466.4 36
  133.1011 7511.6 29
  135.1168 2134.5 8
  137.0597 3897.3 15
  139.0753 7233.2 28
  145.1012 14948.2 58
  147.1168 7568.8 29
  151.0755 5549.9 21
  157.1015 1505 5
  159.0806 2953.2 11
  159.1168 12243.9 47
  161.1325 17943.3 69
  163.0756 4034.9 15
  173.0961 3176.2 12
  173.1325 1548.9 6
  177.0911 18256.6 71
  187.1481 185765.6 723
  189.164 3253.9 12
  191.1068 4984.4 19
  197.1324 16673 64
  205.1586 9389.2 36
  215.143 63989.7 249
  233.1536 256348.2 999
//