ACCESSION: MSBNK-NaToxAq-NA003461
RECORD_TITLE: (+)-Costunolide; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-05nf-5900000000-15bed26f2aa4addf3700
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -3.17
  67.0542 C5H7+ 1 67.0542 0.21
  69.0699 C5H9+ 1 69.0699 0.21
  77.0386 C6H5+ 1 77.0386 0.61
  79.0543 C6H7+ 1 79.0542 0.91
  81.0699 C6H9+ 1 81.0699 0.6
  91.0543 C7H7+ 1 91.0542 0.63
  93.07 C7H9+ 1 93.0699 1.15
  95.0856 C7H11+ 1 95.0855 0.88
  103.0542 C8H7+ 1 103.0542 -0.48
  105.07 C8H9+ 1 105.0699 0.78
  107.0856 C8H11+ 1 107.0855 0.28
  109.0652 C7H9O+ 1 109.0648 3.8
  109.1009 C8H13+ 1 109.1012 -2.44
  115.0543 C9H7+ 1 115.0542 0.24
  116.0622 C9H8+ 1 116.0621 0.91
  117.0699 C9H9+ 1 117.0699 0.26
  119.0856 C9H11+ 1 119.0855 0.4
  121.0648 C8H9O+ 1 121.0648 0.23
  121.1013 C9H13+ 1 121.1012 1.3
  128.0623 C10H8+ 1 128.0621 2.09
  129.0698 C10H9+ 1 129.0699 -0.28
  130.0779 C10H10+ 1 130.0777 1.37
  131.0856 C10H11+ 1 131.0855 0.54
  133.1012 C10H13+ 1 133.1012 0.54
  143.0856 C11H11+ 1 143.0855 0.68
  144.0933 C11H12+ 1 144.0934 -0.5
  145.1013 C11H13+ 1 145.1012 1.18
  146.1092 C11H14+ 1 146.109 1.48
  155.0858 C12H11+ 1 155.0855 2
  157.1015 C12H13+ 1 157.1012 1.86
  159.117 C12H15+ 1 159.1168 1.16
  167.0857 C13H11+ 1 167.0855 0.87
  187.148 C14H19+ 1 187.1481 -0.6
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  55.0541 1501.9 31
  67.0542 8276.2 172
  69.0699 3136 65
  77.0386 4111.8 85
  79.0543 16159.8 336
  81.0699 17450 363
  91.0543 47653.8 993
  93.07 18823.8 392
  95.0856 10543.7 219
  103.0542 4555.3 94
  105.07 47914.2 999
  107.0856 11263.5 234
  109.0652 999 20
  109.1009 1432 29
  115.0543 4848.2 101
  116.0622 5274.2 109
  117.0699 19028.5 396
  119.0856 16179.6 337
  121.0648 2132.2 44
  121.1013 1757.1 36
  128.0623 2328.9 48
  129.0698 8213 171
  130.0779 8552 178
  131.0856 31231.5 651
  133.1012 5227.1 108
  143.0856 6019.8 125
  144.0933 2837.9 59
  145.1013 19769.3 412
  146.1092 1183.9 24
  155.0858 1040.8 21
  157.1015 4218.2 87
  159.117 5632.6 117
  167.0857 2153.4 44
  187.148 2396.2 49
//