ACCESSION: MSBNK-NaToxAq-NA002718
RECORD_TITLE: (+)-Costunolide; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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$SPLASH: splash10-053j-2900000000-e082e5ea969b06a9b4fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -3.64
  67.0542 C5H7+ 1 67.0542 -0.36
  69.0699 C5H9+ 1 69.0699 0.04
  79.0543 C6H7+ 1 79.0542 0.42
  81.0699 C6H9+ 1 81.0699 0.87
  83.0856 C6H11+ 1 83.0855 1.47
  91.0543 C7H7+ 1 91.0542 0.48
  93.0699 C7H9+ 1 93.0699 0.68
  95.0856 C7H11+ 1 95.0855 0.48
  97.065 C6H9O+ 1 97.0648 2.59
  105.0699 C8H9+ 1 105.0699 0.44
  107.0856 C8H11+ 1 107.0855 0.65
  109.065 C7H9O+ 1 109.0648 1.85
  109.1012 C8H13+ 1 109.1012 -0.05
  111.0805 C7H11O+ 1 111.0804 0.65
  117.0699 C9H9+ 1 117.0699 0.1
  119.0856 C9H11+ 1 119.0855 0.82
  121.0648 C8H9O+ 1 121.0648 -0.06
  121.1012 C9H13+ 1 121.1012 0.12
  125.0598 C7H9O2+ 1 125.0597 0.56
  131.0856 C10H11+ 1 131.0855 0.46
  133.0647 C9H9O+ 1 133.0648 -0.62
  133.1013 C10H13+ 1 133.1012 0.57
  134.109 C10H14+ 1 134.109 0
  135.0445 C8H7O2+ 1 135.0441 3.52
  135.0802 C9H11O+ 1 135.0804 -2.08
  135.1166 C10H15+ 1 135.1168 -1.58
  137.0598 C8H9O2+ 1 137.0597 1.02
  139.0754 C8H11O2+ 1 139.0754 0.23
  143.0857 C11H11+ 1 143.0855 0.91
  145.1013 C11H13+ 1 145.1012 0.66
  147.0803 C10H11O+ 1 147.0804 -1.28
  147.117 C11H15+ 1 147.1168 0.94
  149.06 C9H9O2+ 1 149.0597 1.75
  149.0964 C10H13O+ 1 149.0961 2
  151.0756 C9H11O2+ 1 151.0754 1.71
  153.0913 C9H13O2+ 1 153.091 1.67
  155.0857 C12H11+ 1 155.0855 0.92
  157.1012 C12H13+ 1 157.1012 0.21
  159.0805 C11H11O+ 1 159.0804 0.06
  159.1169 C12H15+ 1 159.1168 0.67
  161.1326 C12H17+ 1 161.1325 0.94
  163.0754 C10H11O2+ 1 163.0754 0.47
  165.0917 C10H13O2+ 1 165.091 3.97
  169.1011 C13H13+ 1 169.1012 -0.64
  171.1171 C13H15+ 1 171.1168 1.43
  173.0961 C12H13O+ 1 173.0961 0.33
  173.1326 C13H17+ 1 173.1325 0.81
  177.091 C11H13O2+ 1 177.091 -0.21
  182.1092 C14H14+ 1 182.109 1.25
  185.1323 C14H17+ 1 185.1325 -0.8
  187.1482 C14H19+ 1 187.1481 0.36
  191.1065 C12H15O2+ 1 191.1067 -1.05
  197.1326 C15H17+ 1 197.1325 0.61
  215.1431 C15H19O+ 1 215.143 0.31
  233.1537 C15H21O2+ 1 233.1536 0.22
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  55.054 1335.1 9
  67.0542 4272.3 31
  69.0699 4614.8 33
  79.0543 9453.3 68
  81.0699 30962.4 225
  83.0856 1511.7 11
  91.0543 14369.1 104
  93.0699 29812.9 217
  95.0856 36374.7 264
  97.065 2124.7 15
  105.0699 46644.7 339
  107.0856 29601.3 215
  109.065 1473.3 10
  109.1012 12577.4 91
  111.0805 2439.3 17
  117.0699 8326.4 60
  119.0856 22012.9 160
  121.0648 3057.1 22
  121.1012 9001.4 65
  125.0598 4336.4 31
  131.0856 55512.2 404
  133.0647 2391.8 17
  133.1013 16528.4 120
  134.109 1589 11
  135.0445 1103.8 8
  135.0802 2607 18
  135.1166 3400.1 24
  137.0598 2338.9 17
  139.0754 6153.2 44
  143.0857 3468 25
  145.1013 62721.6 456
  147.0803 1277.4 9
  147.117 13617.8 99
  149.06 2717.1 19
  149.0964 1142 8
  151.0756 3457.6 25
  153.0913 1051.1 7
  155.0857 4506.1 32
  157.1012 2964 21
  159.0805 6513.9 47
  159.1169 32477 236
  161.1326 22701.4 165
  163.0754 4797.6 34
  165.0917 1144.8 8
  169.1011 3261.1 23
  171.1171 3019.3 21
  173.0961 5937.9 43
  173.1326 2763.2 20
  177.091 11663.8 84
  182.1092 3121.3 22
  185.1323 2084.7 15
  187.1482 137133.3 999
  191.1065 4862.8 35
  197.1326 7799.8 56
  215.1431 16779.7 122
  233.1537 13124.1 95
//