ACCESSION: MSBNK-NaToxAq-NA003096
RECORD_TITLE: (+)-Costunolide; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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 11.767 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$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$SPLASH: splash10-0a5a-3900000000-39c90abe44b5bd12a07c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -1.42
  69.0336 C4H5O+ 1 69.0335 0.86
  69.0698 C5H9+ 1 69.0699 -1.03
  79.0542 C6H7+ 1 79.0542 0.02
  81.0699 C6H9+ 1 81.0699 -0.05
  91.0542 C7H7+ 1 91.0542 -0.55
  93.0698 C7H9+ 1 93.0699 -0.33
  95.0855 C7H11+ 1 95.0855 -0.03
  97.0647 C6H9O+ 1 97.0648 -0.89
  103.0547 C8H7+ 1 103.0542 4.42
  105.0699 C8H9+ 1 105.0699 -0.23
  107.0856 C8H11+ 1 107.0855 0.29
  109.1011 C8H13+ 1 109.1012 -0.9
  117.0698 C9H9+ 1 117.0699 -0.64
  119.0855 C9H11+ 1 119.0855 -0.41
  121.0646 C8H9O+ 1 121.0648 -1.45
  121.1011 C9H13+ 1 121.1012 -0.57
  123.0806 C8H11O+ 1 123.0804 1.57
  125.0595 C7H9O2+ 1 125.0597 -1.86
  129.0699 C10H9+ 1 129.0699 0.07
  131.0855 C10H11+ 1 131.0855 -0.28
  133.0644 C9H9O+ 1 133.0648 -2.84
  133.1012 C10H13+ 1 133.1012 0.19
  135.1167 C10H15+ 1 135.1168 -0.94
  139.0748 C8H11O2+ 1 139.0754 -4.32
  143.0854 C11H11+ 1 143.0855 -1.06
  144.0933 C11H12+ 1 144.0934 -0.31
  145.1012 C11H13+ 1 145.1012 -0.01
  147.1168 C11H15+ 1 147.1168 -0.23
  149.06 C9H9O2+ 1 149.0597 1.82
  149.0956 C10H13O+ 1 149.0961 -3.05
  155.086 C12H11+ 1 155.0855 2.76
  157.1006 C12H13+ 1 157.1012 -3.69
  158.1087 C12H14+ 1 158.109 -1.94
  159.0803 C11H11O+ 1 159.0804 -1.01
  159.1169 C12H15+ 1 159.1168 0.18
  161.1326 C12H17+ 1 161.1325 0.83
  167.085 C13H11+ 1 167.0855 -2.87
  169.1007 C13H13+ 1 169.1012 -2.84
  171.1167 C13H15+ 1 171.1168 -0.93
  172.1245 C13H16+ 1 172.1247 -0.92
  173.0967 C12H13O+ 1 173.0961 3.72
  177.0911 C11H13O2+ 1 177.091 0.78
  182.1089 C14H14+ 1 182.109 -0.66
  187.1481 C14H19+ 1 187.1481 -0.05
  197.1331 C15H17+ 1 197.1325 3.22
  215.1428 C15H19O+ 1 215.143 -1.03
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  67.0541 6525.8 145
  69.0336 1069.8 23
  69.0698 1870.4 41
  79.0542 10042.8 223
  81.0699 21748.3 484
  91.0542 17547.9 391
  93.0698 21796.4 485
  95.0855 20096.7 447
  97.0647 2294.7 51
  103.0547 1185.5 26
  105.0699 38162.4 850
  107.0856 18324.7 408
  109.1011 4117.4 91
  117.0698 10577.7 235
  119.0855 20921 466
  121.0646 2275.7 50
  121.1011 6292.6 140
  123.0806 1250.9 27
  125.0595 1338 29
  129.0699 1473.8 32
  131.0855 43375.1 966
  133.0644 1996.1 44
  133.1012 9154.8 204
  135.1167 1417 31
  139.0748 1587.4 35
  143.0854 3444.1 76
  144.0933 1561.7 34
  145.1012 44820 999
  147.1168 5606.5 124
  149.06 1386.2 30
  149.0956 1629.5 36
  155.086 3177.2 70
  157.1006 1933.4 43
  158.1087 1113.5 24
  159.0803 3929.7 87
  159.1169 17563.9 391
  161.1326 7851.7 175
  167.085 1253 27
  169.1007 1745.1 38
  171.1167 1117.4 24
  172.1245 1525.3 33
  173.0967 1551.3 34
  177.0911 2509.5 55
  182.1089 1189 26
  187.1481 30933.4 689
  197.1331 1576 35
  215.1428 1699 37
//