ACCESSION: MSBNK-NaToxAq-NA002717
RECORD_TITLE: (+)-Costunolide; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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$SPLASH: splash10-052r-1900000000-36c9fbb7747cd87d4f65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.32
  67.0543 C5H7+ 1 67.0542 1.23
  69.0698 C5H9+ 1 69.0699 -0.51
  79.0543 C6H7+ 1 79.0542 1.09
  81.0699 C6H9+ 1 81.0699 0.77
  83.0855 C6H11+ 1 83.0855 0
  91.0543 C7H7+ 1 91.0542 1.07
  93.07 C7H9+ 1 93.0699 1.01
  95.0856 C7H11+ 1 95.0855 1.05
  97.0647 C6H9O+ 1 97.0648 -1.42
  97.1014 C7H13+ 1 97.1012 2.34
  105.07 C8H9+ 1 105.0699 0.8
  107.0856 C8H11+ 1 107.0855 0.65
  109.0646 C7H9O+ 1 109.0648 -1.79
  109.1013 C8H13+ 1 109.1012 0.93
  111.0806 C7H11O+ 1 111.0804 1.26
  117.0699 C9H9+ 1 117.0699 0.49
  119.0496 C8H7O+ 1 119.0491 3.65
  119.0857 C9H11+ 1 119.0855 1.14
  121.0649 C8H9O+ 1 121.0648 0.63
  121.1013 C9H13+ 1 121.1012 1
  123.0804 C8H11O+ 1 123.0804 -0.55
  125.0598 C7H9O2+ 1 125.0597 0.38
  131.0856 C10H11+ 1 131.0855 0.7
  133.0648 C9H9O+ 1 133.0648 0.18
  133.1014 C10H13+ 1 133.1012 1.38
  134.109 C10H14+ 1 134.109 -0.34
  135.0445 C8H7O2+ 1 135.0441 2.96
  135.0803 C9H11O+ 1 135.0804 -0.72
  135.117 C10H15+ 1 135.1168 1.02
  137.0599 C8H9O2+ 1 137.0597 1.46
  139.0754 C8H11O2+ 1 139.0754 0.23
  143.0854 C11H11+ 1 143.0855 -0.69
  145.1013 C11H13+ 1 145.1012 1.08
  147.0806 C10H11O+ 1 147.0804 0.8
  147.117 C11H15+ 1 147.1168 1.15
  149.0596 C9H9O2+ 1 149.0597 -0.61
  149.0963 C10H13O+ 1 149.0961 1.48
  149.1326 C11H17+ 1 149.1325 0.5
  151.0755 C9H11O2+ 1 151.0754 1.1
  155.0856 C12H11+ 1 155.0855 0.52
  157.1016 C12H13+ 1 157.1012 2.44
  159.0807 C11H11O+ 1 159.0804 1.78
  159.117 C12H15+ 1 159.1168 1.25
  161.1326 C12H17+ 1 161.1325 0.85
  163.0756 C10H11O2+ 1 163.0754 1.4
  165.0904 C10H13O2+ 1 165.091 -3.88
  169.1012 C13H13+ 1 169.1012 0.26
  171.1167 C13H15+ 1 171.1168 -0.53
  173.0963 C12H13O+ 1 173.0961 1.04
  173.1327 C13H17+ 1 173.1325 1.25
  177.0913 C11H13O2+ 1 177.091 1.43
  182.1091 C14H14+ 1 182.109 0.58
  185.1329 C14H17+ 1 185.1325 2.25
  187.1483 C14H19+ 1 187.1481 0.77
  189.1634 C14H21+ 1 189.1638 -1.97
  191.1068 C12H15O2+ 1 191.1067 0.87
  197.1326 C15H17+ 1 197.1325 0.45
  205.1591 C14H21O+ 1 205.1587 1.76
  215.1431 C15H19O+ 1 215.143 0.46
  233.1538 C15H21O2+ 1 233.1536 0.74
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  55.0541 1618.9 7
  67.0543 3600.7 17
  69.0698 3429.1 16
  79.0543 8171.9 39
  81.0699 28982.4 139
  83.0855 2796.1 13
  91.0543 13747.1 65
  93.07 28695.6 137
  95.0856 39925.6 191
  97.0647 2753.7 13
  97.1014 1286.3 6
  105.07 43306 207
  107.0856 34460.6 165
  109.0646 1336.2 6
  109.1013 14708.5 70
  111.0806 3330.7 15
  117.0699 6287.4 30
  119.0496 1157.4 5
  119.0857 21762.8 104
  121.0649 2472.6 11
  121.1013 11246.8 53
  123.0804 1537.5 7
  125.0598 6773.9 32
  131.0856 54605.3 261
  133.0648 2611.1 12
  133.1014 17178.7 82
  134.109 2874.1 13
  135.0445 2367.5 11
  135.0803 1902.9 9
  135.117 3447.7 16
  137.0599 5264.9 25
  139.0754 8189.7 39
  143.0854 1761.6 8
  145.1013 59959.9 287
  147.0806 2200 10
  147.117 16252.9 77
  149.0596 2774.7 13
  149.0963 1353.1 6
  149.1326 1445.2 6
  151.0755 5451 26
  155.0856 5508.2 26
  157.1016 2288.1 10
  159.0807 8584.3 41
  159.117 31514.7 151
  161.1326 32557.1 156
  163.0756 6588.8 31
  165.0904 3049.1 14
  169.1012 4225.1 20
  171.1167 4928 23
  173.0963 5779.6 27
  173.1327 4119.3 19
  177.0913 19455.7 93
  182.1091 4052.3 19
  185.1329 2440.3 11
  187.1483 208286.9 999
  189.1634 1635.4 7
  191.1068 5858.4 28
  197.1326 13958 66
  205.1591 4317.5 20
  215.1431 30957.8 148
  233.1538 30662.6 147
//