ACCESSION: MSBNK-NaToxAq-NA003462
RECORD_TITLE: (+)-Costunolide; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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$SPLASH: splash10-05nf-5900000000-dbfb3cb34ecc9687327e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.81
  69.0698 C5H9+ 1 69.0699 -1.45
  77.0385 C6H5+ 1 77.0386 -0.58
  79.0542 C6H7+ 1 79.0542 0.04
  81.0699 C6H9+ 1 81.0699 0.7
  91.0542 C7H7+ 1 91.0542 0.05
  93.0699 C7H9+ 1 93.0699 -0.16
  95.0855 C7H11+ 1 95.0855 -0.25
  103.0543 C8H7+ 1 103.0542 1.08
  105.0699 C8H9+ 1 105.0699 -0.09
  107.0854 C8H11+ 1 107.0855 -1.29
  115.0542 C9H7+ 1 115.0542 0.05
  116.0622 C9H8+ 1 116.0621 1.37
  117.0698 C9H9+ 1 117.0699 -0.33
  119.0855 C9H11+ 1 119.0855 -0.18
  121.0648 C8H9O+ 1 121.0648 0.3
  128.0621 C10H8+ 1 128.0621 0.66
  129.0698 C10H9+ 1 129.0699 -0.88
  130.0777 C10H10+ 1 130.0777 0.08
  131.0856 C10H11+ 1 131.0855 0.2
  133.1012 C10H13+ 1 133.1012 0.09
  142.0773 C11H10+ 1 142.0777 -3.07
  143.0855 C11H11+ 1 143.0855 -0.18
  144.0935 C11H12+ 1 144.0934 0.77
  145.1013 C11H13+ 1 145.1012 0.86
  155.0848 C12H11+ 1 155.0855 -4.49
  157.1011 C12H13+ 1 157.1012 -0.66
  159.117 C12H15+ 1 159.1168 1.35
  187.1483 C14H19+ 1 187.1481 1.19
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  67.0542 7344.8 165
  69.0698 1756.1 39
  77.0385 7262.5 163
  79.0542 17571 396
  81.0699 14356.5 323
  91.0542 44284.5 999
  93.0699 13890.4 313
  95.0855 7116.4 160
  103.0543 3989.8 90
  105.0699 42654.4 962
  107.0854 6936.4 156
  115.0542 4983.7 112
  116.0622 6644.4 149
  117.0698 18555.4 418
  119.0855 14423.1 325
  121.0648 1755.7 39
  128.0621 3563.5 80
  129.0698 8261.6 186
  130.0777 6987.3 157
  131.0856 24046.7 542
  133.1012 4651.3 104
  142.0773 2121.7 47
  143.0855 5369.2 121
  144.0935 2565.5 57
  145.1013 13582.8 306
  155.0848 1028.9 23
  157.1011 2434.2 54
  159.117 4311.4 97
  187.1483 1209.9 27
//