ACCESSION: MSBNK-NaToxAq-NA002714
RECORD_TITLE: (+)-Costunolide; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35% (nominal)
AC$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 11.700 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$SPLASH: splash10-0019-1940000000-4ebd7e760082f3faaed6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 0.43
  69.0699 C5H9+ 1 69.0699 0.7
  79.0542 C6H7+ 1 79.0542 0.13
  81.0699 C6H9+ 1 81.0699 0.77
  83.0858 C6H11+ 1 83.0855 2.94
  91.0543 C7H7+ 1 91.0542 0.82
  93.0699 C7H9+ 1 93.0699 0.19
  95.0856 C7H11+ 1 95.0855 0.73
  97.101 C7H13+ 1 97.1012 -1.75
  105.07 C8H9+ 1 105.0699 0.73
  107.0856 C8H11+ 1 107.0855 0.58
  109.1012 C8H13+ 1 109.1012 0.65
  111.0804 C7H11O+ 1 111.0804 -0.25
  117.0699 C9H9+ 1 117.0699 -0.09
  119.0856 C9H11+ 1 119.0855 0.5
  121.0646 C8H9O+ 1 121.0648 -1.45
  121.1012 C9H13+ 1 121.1012 0.31
  123.0804 C8H11O+ 1 123.0804 -0.12
  123.1169 C9H15+ 1 123.1168 0.99
  125.0598 C7H9O2+ 1 125.0597 0.5
  131.0856 C10H11+ 1 131.0855 0.7
  133.1012 C10H13+ 1 133.1012 0.34
  134.1087 C10H14+ 1 134.109 -2.27
  135.081 C9H11O+ 1 135.0804 3.91
  135.1169 C10H15+ 1 135.1168 0.57
  137.0599 C8H9O2+ 1 137.0597 1.24
  139.0754 C8H11O2+ 1 139.0754 0.66
  145.1013 C11H13+ 1 145.1012 0.87
  147.1169 C11H15+ 1 147.1168 0.53
  149.0599 C9H9O2+ 1 149.0597 1.13
  151.0754 C9H11O2+ 1 151.0754 0.4
  153.0909 C9H13O2+ 1 153.091 -0.42
  155.0859 C12H11+ 1 155.0855 2.1
  157.1011 C12H13+ 1 157.1012 -0.76
  159.0804 C11H11O+ 1 159.0804 -0.14
  159.117 C12H15+ 1 159.1168 0.87
  161.1326 C12H17+ 1 161.1325 0.85
  163.0754 C10H11O2+ 1 163.0754 0
  165.0912 C10H13O2+ 1 165.091 1.2
  171.1171 C13H15+ 1 171.1168 1.43
  173.0961 C12H13O+ 1 173.0961 -0.11
  173.1327 C13H17+ 1 173.1325 1.34
  177.0911 C11H13O2+ 1 177.091 0.66
  187.1482 C14H19+ 1 187.1481 0.52
  189.1638 C14H21+ 1 189.1638 0.37
  191.1067 C12H15O2+ 1 191.1067 0.23
  197.1325 C15H17+ 1 197.1325 0.14
  205.159 C14H21O+ 1 205.1587 1.54
  215.1431 C15H19O+ 1 215.143 0.46
  233.1537 C15H21O2+ 1 233.1536 0.42
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  67.0543 1724.3 5
  69.0699 1282 4
  79.0542 4504.9 14
  81.0699 22762 75
  83.0858 1670.7 5
  91.0543 5917.1 19
  93.0699 18656 61
  95.0856 30015.8 98
  97.101 1396 4
  105.07 27339.1 90
  107.0856 20217.1 66
  109.1012 11703.2 38
  111.0804 2002.7 6
  117.0699 2990.9 9
  119.0856 11893.1 39
  121.0646 1381.9 4
  121.1012 9564.2 31
  123.0804 1313.8 4
  123.1169 1573.5 5
  125.0598 7435.8 24
  131.0856 24301.4 80
  133.1012 12092.7 39
  134.1087 1083.4 3
  135.081 1731.5 5
  135.1169 3686.4 12
  137.0599 7001.7 23
  139.0754 14082.5 46
  145.1013 31565 104
  147.1169 18215.8 60
  149.0599 3117.4 10
  151.0754 8562.5 28
  153.0909 1371.5 4
  155.0859 3468.2 11
  157.1011 2440.6 8
  159.0804 5755.9 18
  159.117 24864.5 81
  161.1326 33583.5 110
  163.0754 9611.5 31
  165.0912 2224.1 7
  171.1171 3163.9 10
  173.0961 6038.9 19
  173.1327 2919.6 9
  177.0911 29035.6 95
  187.1482 303110.6 999
  189.1638 5702.2 18
  191.1067 8784.7 28
  197.1325 27059.8 89
  205.159 12270.3 40
  215.1431 87445 288
  233.1537 232859.3 767
//