ACCESSION: MSBNK-NaToxAq-NA002716
RECORD_TITLE: (+)-Costunolide; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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$SPLASH: splash10-0019-1910000000-40f58b4cc0d21ab176f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.73
  67.0542 C5H7+ 1 67.0542 -0.48
  69.0699 C5H9+ 1 69.0699 0.26
  79.0543 C6H7+ 1 79.0542 0.51
  81.0699 C6H9+ 1 81.0699 0.68
  83.0855 C6H11+ 1 83.0855 0
  91.0543 C7H7+ 1 91.0542 1.15
  93.0699 C7H9+ 1 93.0699 0.68
  95.0856 C7H11+ 1 95.0855 0.48
  97.0649 C6H9O+ 1 97.0648 0.7
  97.1013 C7H13+ 1 97.1012 1.63
  105.0699 C8H9+ 1 105.0699 0.66
  107.0856 C8H11+ 1 107.0855 0.51
  109.1012 C8H13+ 1 109.1012 0.16
  111.0805 C7H11O+ 1 111.0804 0.23
  117.07 C9H9+ 1 117.0699 0.75
  119.0856 C9H11+ 1 119.0855 0.3
  121.0647 C8H9O+ 1 121.0648 -0.38
  121.1012 C9H13+ 1 121.1012 0.37
  123.0806 C8H11O+ 1 123.0804 1.68
  123.1169 C9H15+ 1 123.1168 0.49
  125.0597 C7H9O2+ 1 125.0597 0.32
  131.0856 C10H11+ 1 131.0855 0.23
  133.065 C9H9O+ 1 133.0648 1.21
  133.1012 C10H13+ 1 133.1012 0.46
  135.0805 C9H11O+ 1 135.0804 0.41
  135.1167 C10H15+ 1 135.1168 -1.13
  137.0597 C8H9O2+ 1 137.0597 0.13
  139.0755 C8H11O2+ 1 139.0754 0.77
  143.0857 C11H11+ 1 143.0855 1.44
  145.1013 C11H13+ 1 145.1012 0.56
  147.1169 C11H15+ 1 147.1168 0.43
  149.0598 C9H9O2+ 1 149.0597 0.62
  149.0962 C10H13O+ 1 149.0961 0.77
  149.1324 C11H17+ 1 149.1325 -0.21
  151.0753 C9H11O2+ 1 151.0754 -0.41
  153.091 C9H13O2+ 1 153.091 0.17
  155.0856 C12H11+ 1 155.0855 0.72
  157.1014 C12H13+ 1 157.1012 1.47
  159.0807 C11H11O+ 1 159.0804 1.5
  159.1169 C12H15+ 1 159.1168 0.58
  161.1326 C12H17+ 1 161.1325 0.56
  163.0754 C10H11O2+ 1 163.0754 0
  165.0909 C10H13O2+ 1 165.091 -0.46
  169.1015 C13H13+ 1 169.1012 2.07
  171.1167 C13H15+ 1 171.1168 -0.62
  173.0965 C12H13O+ 1 173.0961 2.27
  173.1325 C13H17+ 1 173.1325 0.37
  177.0911 C11H13O2+ 1 177.091 0.48
  182.1092 C14H14+ 1 182.109 1.17
  185.1326 C14H17+ 1 185.1325 0.93
  187.1482 C14H19+ 1 187.1481 0.28
  189.1641 C14H21+ 1 189.1638 1.5
  191.1069 C12H15O2+ 1 191.1067 1.11
  197.1325 C15H17+ 1 197.1325 0.14
  205.1586 C14H21O+ 1 205.1587 -0.32
  215.143 C15H19O+ 1 215.143 0.03
  233.1536 C15H21O2+ 1 233.1536 0.15
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  55.0541 2185.3 7
  67.0542 2836.1 10
  69.0699 4204.4 15
  79.0543 5972.6 21
  81.0699 34338.5 122
  83.0855 3390.1 12
  91.0543 9697.2 34
  93.0699 28309.6 101
  95.0856 40948.8 146
  97.0649 2705.7 9
  97.1013 1130.5 4
  105.0699 40002.1 143
  107.0856 32359.9 115
  109.1012 14151.5 50
  111.0805 2624.9 9
  117.07 6662 23
  119.0856 18967.5 67
  121.0647 2541.6 9
  121.1012 13467.6 48
  123.0806 1603.5 5
  123.1169 1401.8 5
  125.0597 7908.3 28
  131.0856 49853.9 178
  133.065 3191.3 11
  133.1012 21806.7 78
  135.0805 2455.4 8
  135.1167 3304.9 11
  137.0597 6109.2 21
  139.0755 13290.3 47
  143.0857 2931.5 10
  145.1013 58667.4 210
  147.1169 21663.6 77
  149.0598 4509.7 16
  149.0962 3294.5 11
  149.1324 1023.3 3
  151.0753 9120.9 32
  153.091 1731.5 6
  155.0856 4796.4 17
  157.1014 2467.7 8
  159.0807 10086.7 36
  159.1169 36290.7 129
  161.1326 40442 144
  163.0754 9274.6 33
  165.0909 2651.9 9
  169.1015 4335 15
  171.1167 4945 17
  173.0965 7198.6 25
  173.1325 4787.2 17
  177.0911 30063.7 107
  182.1092 3438.5 12
  185.1326 1814.3 6
  187.1482 279083.7 999
  189.1641 4378.3 15
  191.1069 8877.9 31
  197.1325 20059.9 71
  205.1586 6262.3 22
  215.143 49594.1 177
  233.1536 70728.4 253
//