ACCESSION: MSBNK-NaToxAq-NA003463
RECORD_TITLE: (+)-Costunolide; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-05po-5900000000-3345ec4058d14b31f4fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.7
  77.0385 C6H5+ 1 77.0386 -0.87
  79.0542 C6H7+ 1 79.0542 0.23
  81.0698 C6H9+ 1 81.0699 -0.34
  91.0542 C7H7+ 1 91.0542 0.13
  93.0699 C7H9+ 1 93.0699 0.01
  95.0856 C7H11+ 1 95.0855 0.63
  103.0542 C8H7+ 1 103.0542 -0.55
  105.0699 C8H9+ 1 105.0699 -0.17
  107.0855 C8H11+ 1 107.0855 -0.01
  115.0542 C9H7+ 1 115.0542 -0.09
  116.0621 C9H8+ 1 116.0621 0.32
  117.0699 C9H9+ 1 117.0699 -0.07
  119.0856 C9H11+ 1 119.0855 0.59
  128.062 C10H8+ 1 128.0621 -0.53
  129.0699 C10H9+ 1 129.0699 0.07
  130.0778 C10H10+ 1 130.0777 1.13
  131.0855 C10H11+ 1 131.0855 0.08
  133.1009 C10H13+ 1 133.1012 -1.86
  141.0699 C11H9+ 1 141.0699 0.05
  142.078 C11H10+ 1 142.0777 2.09
  143.0855 C11H11+ 1 143.0855 0.04
  144.0935 C11H12+ 1 144.0934 1.19
  145.1012 C11H13+ 1 145.1012 -0.08
  157.1008 C12H13+ 1 157.1012 -2.21
  159.1169 C12H15+ 1 159.1168 0.68
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  67.0542 5323.8 134
  77.0385 6926.7 175
  79.0542 17554.6 444
  81.0698 13394.4 339
  91.0542 39469.6 999
  93.0699 12766.7 323
  95.0856 5772 146
  103.0542 5421.4 137
  105.0699 36806.4 931
  107.0855 5424.9 137
  115.0542 6641.8 168
  116.0621 7869.2 199
  117.0699 16382.1 414
  119.0856 10959.8 277
  128.062 4069.9 103
  129.0699 10187.5 257
  130.0778 7808.9 197
  131.0855 20465.6 517
  133.1009 2314.1 58
  141.0699 1546.4 39
  142.078 1821.4 46
  143.0855 4721.2 119
  144.0935 2524.4 63
  145.1012 9790.2 247
  157.1008 3523.5 89
  159.1169 2607.8 66
//