ACCESSION: MSBNK-NaToxAq-NA003459
RECORD_TITLE: (+)-Costunolide; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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 11.752 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$SPLASH: splash10-0apm-4900000000-784ebd211be5f6051b02
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -1.23
  67.0543 C5H7+ 1 67.0542 0.67
  69.0699 C5H9+ 1 69.0699 0.21
  77.0387 C6H5+ 1 77.0386 1.3
  79.0543 C6H7+ 1 79.0542 0.71
  81.0699 C6H9+ 1 81.0699 0.88
  91.0543 C7H7+ 1 91.0542 0.88
  93.07 C7H9+ 1 93.0699 0.82
  95.0856 C7H11+ 1 95.0855 0.96
  103.0543 C8H7+ 1 103.0542 0.26
  105.07 C8H9+ 1 105.0699 0.85
  107.0856 C8H11+ 1 107.0855 0.78
  109.0649 C7H9O+ 1 109.0648 0.86
  109.1011 C8H13+ 1 109.1012 -0.9
  115.0544 C9H7+ 1 115.0542 1.24
  116.0621 C9H8+ 1 116.0621 0.78
  117.07 C9H9+ 1 117.0699 0.71
  119.0856 C9H11+ 1 119.0855 0.98
  121.0649 C8H9O+ 1 121.0648 1.24
  121.1013 C9H13+ 1 121.1012 0.73
  128.0618 C10H8+ 1 128.0621 -1.96
  129.07 C10H9+ 1 129.0699 0.66
  130.0779 C10H10+ 1 130.0777 1.48
  131.0856 C10H11+ 1 131.0855 0.78
  132.0933 C10H12+ 1 132.0934 -0.38
  133.0652 C9H9O+ 1 133.0648 2.79
  133.1013 C10H13+ 1 133.1012 0.77
  135.0443 C8H7O2+ 1 135.0441 2.14
  135.0802 C9H11O+ 1 135.0804 -1.54
  141.0699 C11H9+ 1 141.0699 0.49
  143.0858 C11H11+ 1 143.0855 1.64
  144.0935 C11H12+ 1 144.0934 0.88
  145.1013 C11H13+ 1 145.1012 1.07
  146.1092 C11H14+ 1 146.109 1.58
  147.117 C11H15+ 1 147.1168 0.94
  155.0856 C12H11+ 1 155.0855 0.72
  157.1013 C12H13+ 1 157.1012 0.99
  158.1094 C12H14+ 1 158.109 2.23
  159.0807 C11H11O+ 1 159.0804 1.4
  159.117 C12H15+ 1 159.1168 1.06
  161.1327 C12H17+ 1 161.1325 1.23
  167.0857 C13H11+ 1 167.0855 1.14
  172.1249 C13H16+ 1 172.1247 1.62
  187.1482 C14H19+ 1 187.1481 0.46
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  55.0542 1206.4 16
  67.0543 11404.9 153
  69.0699 4555.6 61
  77.0387 6142.5 82
  79.0543 22241.3 298
  81.0699 30631.2 411
  91.0543 53461.3 717
  93.07 33446.8 448
  95.0856 25319.5 339
  103.0543 2657.8 35
  105.07 74436.6 999
  107.0856 23461.2 314
  109.0649 1760.2 23
  109.1011 3095.2 41
  115.0544 5435.7 72
  116.0621 5326.2 71
  117.07 26863.5 360
  119.0856 35178.1 472
  121.0649 3730 50
  121.1013 5854 78
  128.0618 2185.4 29
  129.07 8206.6 110
  130.0779 8616.5 115
  131.0856 62635.8 840
  132.0933 3522.2 47
  133.0652 1372.8 18
  133.1013 13961.8 187
  135.0443 1831.2 24
  135.0802 1257.3 16
  141.0699 1838 24
  143.0858 10862 145
  144.0935 5056.5 67
  145.1013 51192.7 687
  146.1092 2021.1 27
  147.117 4012.8 53
  155.0856 3555.6 47
  157.1013 4438.8 59
  158.1094 1971.7 26
  159.0807 2747.3 36
  159.117 17564.3 235
  161.1327 5224.4 70
  167.0857 3348.7 44
  172.1249 2954.5 39
  187.1482 11533.5 154
//