ACCESSION: MSBNK-NaToxAq-NA003094
RECORD_TITLE: (+)-Costunolide; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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$SPLASH: splash10-0a5j-2900000000-def803d3119fd349c4dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.63
  69.0698 C5H9+ 1 69.0699 -0.92
  79.0543 C6H7+ 1 79.0542 0.6
  81.0699 C6H9+ 1 81.0699 0.42
  91.0542 C7H7+ 1 91.0542 0.12
  93.0699 C7H9+ 1 93.0699 0.33
  95.0855 C7H11+ 1 95.0855 0.05
  97.0649 C6H9O+ 1 97.0648 1.16
  105.0699 C8H9+ 1 105.0699 0.14
  107.0855 C8H11+ 1 107.0855 0.14
  109.1011 C8H13+ 1 109.1012 -0.34
  111.0804 C7H11O+ 1 111.0804 -0.31
  117.0699 C9H9+ 1 117.0699 0.21
  119.0488 C8H7O+ 1 119.0491 -3.1
  119.0856 C9H11+ 1 119.0855 0.29
  121.065 C8H9O+ 1 121.0648 1.58
  121.1012 C9H13+ 1 121.1012 0.06
  125.0601 C7H9O2+ 1 125.0597 3.08
  129.0694 C10H9+ 1 129.0699 -3.48
  131.0855 C10H11+ 1 131.0855 0.07
  133.0648 C9H9O+ 1 133.0648 -0.21
  133.1012 C10H13+ 1 133.1012 0.19
  135.0802 C9H11O+ 1 135.0804 -2.01
  135.1169 C10H15+ 1 135.1168 0.86
  139.0754 C8H11O2+ 1 139.0754 -0.04
  143.0855 C11H11+ 1 143.0855 -0.42
  145.1012 C11H13+ 1 145.1012 0.41
  147.1168 C11H15+ 1 147.1168 -0.13
  149.0594 C9H9O2+ 1 149.0597 -2.28
  149.0957 C10H13O+ 1 149.0961 -2.85
  155.0856 C12H11+ 1 155.0855 0.3
  157.1013 C12H13+ 1 157.1012 0.97
  158.1088 C12H14+ 1 158.109 -0.97
  159.0804 C11H11O+ 1 159.0804 -0.15
  159.1169 C12H15+ 1 159.1168 0.18
  161.1326 C12H17+ 1 161.1325 0.93
  163.0754 C10H11O2+ 1 163.0754 0.55
  169.1012 C13H13+ 1 169.1012 0.14
  171.1172 C13H15+ 1 171.1168 2.1
  172.1247 C13H16+ 1 172.1247 0.14
  173.0963 C12H13O+ 1 173.0961 0.99
  173.133 C13H17+ 1 173.1325 3.06
  177.091 C11H13O2+ 1 177.091 0
  182.1089 C14H14+ 1 182.109 -0.5
  187.1481 C14H19+ 1 187.1481 0.12
  191.1065 C12H15O2+ 1 191.1067 -0.57
  197.1325 C15H17+ 1 197.1325 -0.03
  215.1429 C15H19O+ 1 215.143 -0.6
  233.1536 C15H21O2+ 1 233.1536 -0.1
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  67.0542 4352.9 48
  69.0698 3239.5 36
  79.0543 7612.8 85
  81.0699 27430.7 306
  91.0542 14842.9 165
  93.0699 28090.7 314
  95.0855 29534.8 330
  97.0649 2284 25
  105.0699 42609.4 476
  107.0855 28602.8 319
  109.1011 8128.3 90
  111.0804 1779.6 19
  117.0699 9273 103
  119.0488 1309.1 14
  119.0856 20067.8 224
  121.065 3372.1 37
  121.1012 9730.1 108
  125.0601 1935.8 21
  129.0694 1264.1 14
  131.0855 54761 612
  133.0648 2299.7 25
  133.1012 15319.4 171
  135.0802 2037.2 22
  135.1169 2493.7 27
  139.0754 2923.9 32
  143.0855 3399.7 38
  145.1012 55445.2 619
  147.1168 10520.7 117
  149.0594 2352.2 26
  149.0957 1136.3 12
  155.0856 4521.5 50
  157.1013 1405.8 15
  158.1088 1025.8 11
  159.0804 4335 48
  159.1169 26754.3 299
  161.1326 18039.9 201
  163.0754 3565.5 39
  169.1012 2829.2 31
  171.1172 1945.3 21
  172.1247 2897.4 32
  173.0963 4538.7 50
  173.133 1730.6 19
  177.091 7562.3 84
  182.1089 2842.7 31
  187.1481 89349 999
  191.1065 2592.8 28
  197.1325 4671.7 52
  215.1429 9128.3 102
  233.1536 5224 58
//