ACCESSION: MSBNK-NaToxAq-NA003097
RECORD_TITLE: (+)-Costunolide; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-053v-3900000000-737e381d34c90a008163
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.63
  69.07 C5H9+ 1 69.0699 2.06
  77.0386 C6H5+ 1 77.0386 0.57
  79.0542 C6H7+ 1 79.0542 0.12
  81.0699 C6H9+ 1 81.0699 -0.14
  91.0542 C7H7+ 1 91.0542 -0.3
  93.0698 C7H9+ 1 93.0699 -0.41
  95.0855 C7H11+ 1 95.0855 -0.28
  97.0645 C6H9O+ 1 97.0648 -2.93
  103.0543 C8H7+ 1 103.0542 0.42
  105.0698 C8H9+ 1 105.0699 -0.37
  107.0855 C8H11+ 1 107.0855 -0.07
  109.101 C8H13+ 1 109.1012 -1.59
  116.0617 C9H8+ 1 116.0621 -2.82
  117.0698 C9H9+ 1 117.0699 -0.38
  119.0855 C9H11+ 1 119.0855 -0.16
  121.0648 C8H9O+ 1 121.0648 0.38
  121.1011 C9H13+ 1 121.1012 -0.57
  129.07 C10H9+ 1 129.0699 1.01
  130.0774 C10H10+ 1 130.0777 -2.16
  131.0855 C10H11+ 1 131.0855 -0.05
  133.0646 C9H9O+ 1 133.0648 -1.12
  133.101 C10H13+ 1 133.1012 -0.96
  135.0443 C8H7O2+ 1 135.0441 1.56
  135.0804 C9H11O+ 1 135.0804 -0.43
  143.0855 C11H11+ 1 143.0855 -0.1
  144.0934 C11H12+ 1 144.0934 0.32
  145.1011 C11H13+ 1 145.1012 -0.22
  147.1171 C11H15+ 1 147.1168 1.64
  149.0958 C10H13O+ 1 149.0961 -2.23
  155.0855 C12H11+ 1 155.0855 -0.09
  157.1014 C12H13+ 1 157.1012 1.36
  158.1083 C12H14+ 1 158.109 -4.64
  159.08 C11H11O+ 1 159.0804 -3.03
  159.1169 C12H15+ 1 159.1168 0.37
  161.1327 C12H17+ 1 161.1325 1.12
  169.1014 C13H13+ 1 169.1012 1.04
  172.1241 C13H16+ 1 172.1247 -2.96
  173.0961 C12H13O+ 1 173.0961 0.2
  177.0918 C11H13O2+ 1 177.091 4.48
  187.1481 C14H19+ 1 187.1481 -0.21
  215.1433 C15H19O+ 1 215.143 1.38
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  67.0542 5895.6 146
  69.07 2286 56
  77.0386 1953.9 48
  79.0542 11855.3 294
  81.0699 21170.8 525
  91.0542 20146.2 499
  93.0698 20075.4 498
  95.0855 16318.8 404
  97.0645 2205.3 54
  103.0543 1534.8 38
  105.0698 40071.2 994
  107.0855 14682.2 364
  109.101 3974.9 98
  116.0617 1377.1 34
  117.0698 12762.1 316
  119.0855 18675.3 463
  121.0648 1880.3 46
  121.1011 3751.9 93
  129.07 2575.8 63
  130.0774 3303.5 81
  131.0855 40269.9 999
  133.0646 1501.9 37
  133.101 9648.2 239
  135.0443 1415.4 35
  135.0804 1290.5 32
  143.0855 4065.7 100
  144.0934 1851.7 45
  145.1011 36716.4 910
  147.1171 4182.8 103
  149.0958 1333.3 33
  155.0855 2445.4 60
  157.1014 4014.2 99
  158.1083 1099.3 27
  159.08 2651 65
  159.1169 14431.7 358
  161.1327 5100.9 126
  169.1014 1712.3 42
  172.1241 1941 48
  173.0961 2143.2 53
  177.0918 1491.6 37
  187.1481 18531 459
  215.1433 1534.1 38
//