ACCESSION: MSBNK-NaToxAq-NA002715
RECORD_TITLE: (+)-Costunolide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2020.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$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 11.700 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$SPLASH: splash10-0019-1920000000-8b10e8a1ffde3f581a29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -1.97
  67.0542 C5H7+ 1 67.0542 -0.25
  69.0698 C5H9+ 1 69.0699 -0.51
  79.0542 C6H7+ 1 79.0542 0.22
  81.0699 C6H9+ 1 81.0699 0.77
  83.0856 C6H11+ 1 83.0855 0.64
  91.0543 C7H7+ 1 91.0542 0.4
  93.07 C7H9+ 1 93.0699 0.93
  95.0856 C7H11+ 1 95.0855 0.89
  97.065 C6H9O+ 1 97.0648 2.59
  97.1013 C7H13+ 1 97.1012 0.77
  105.07 C8H9+ 1 105.0699 0.8
  107.0856 C8H11+ 1 107.0855 0.65
  109.1012 C8H13+ 1 109.1012 0.58
  111.0805 C7H11O+ 1 111.0804 0.85
  117.07 C9H9+ 1 117.0699 1.14
  119.0489 C8H7O+ 1 119.0491 -1.8
  119.0856 C9H11+ 1 119.0855 0.56
  121.0646 C8H9O+ 1 121.0648 -1.2
  121.1013 C9H13+ 1 121.1012 0.62
  123.0807 C8H11O+ 1 123.0804 1.93
  123.1169 C9H15+ 1 123.1168 0.93
  125.0598 C7H9O2+ 1 125.0597 0.63
  131.0856 C10H11+ 1 131.0855 0.46
  133.0649 C9H9O+ 1 133.0648 0.75
  133.1013 C10H13+ 1 133.1012 0.92
  135.0805 C9H11O+ 1 135.0804 0.29
  135.1169 C10H15+ 1 135.1168 0.57
  137.0596 C8H9O2+ 1 137.0597 -0.88
  139.0755 C8H11O2+ 1 139.0754 1.1
  143.0856 C11H11+ 1 143.0855 0.8
  145.1013 C11H13+ 1 145.1012 0.98
  147.0805 C10H11O+ 1 147.0804 0.17
  147.117 C11H15+ 1 147.1168 1.26
  149.0597 C9H9O2+ 1 149.0597 0.11
  149.0955 C10H13O+ 1 149.0961 -3.74
  149.1327 C11H17+ 1 149.1325 1.73
  151.0755 C9H11O2+ 1 151.0754 0.7
  153.0904 C9H13O2+ 1 153.091 -4.21
  155.0856 C12H11+ 1 155.0855 0.23
  157.1014 C12H13+ 1 157.1012 1.28
  159.0806 C11H11O+ 1 159.0804 1.11
  159.117 C12H15+ 1 159.1168 0.87
  161.1326 C12H17+ 1 161.1325 0.94
  163.0752 C10H11O2+ 1 163.0754 -0.66
  165.0912 C10H13O2+ 1 165.091 1.2
  169.1011 C13H13+ 1 169.1012 -0.28
  171.1168 C13H15+ 1 171.1168 -0.44
  173.0961 C12H13O+ 1 173.0961 0.07
  173.1326 C13H17+ 1 173.1325 0.81
  177.0911 C11H13O2+ 1 177.091 0.66
  182.1092 C14H14+ 1 182.109 0.83
  185.133 C14H17+ 1 185.1325 2.66
  187.1483 C14H19+ 1 187.1481 0.69
  189.1639 C14H21+ 1 189.1638 0.53
  191.1069 C12H15O2+ 1 191.1067 1.03
  197.1326 C15H17+ 1 197.1325 0.76
  205.1587 C14H21O+ 1 205.1587 0.27
  215.1431 C15H19O+ 1 215.143 0.46
  233.1537 C15H21O2+ 1 233.1536 0.61
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  55.0541 3017.9 8
  67.0542 3253.8 9
  69.0698 3668.5 10
  79.0542 5210.5 15
  81.0699 31556.2 90
  83.0856 4347.9 12
  91.0543 8739.6 25
  93.07 26651.4 76
  95.0856 41553.5 119
  97.065 1571.9 4
  97.1013 3024.7 8
  105.07 38684.8 111
  107.0856 29948.6 86
  109.1012 16763.7 48
  111.0805 2204.7 6
  117.07 5726.1 16
  119.0489 1265 3
  119.0856 18559.3 53
  121.0646 2062.4 5
  121.1013 13492.9 38
  123.0807 2035.9 5
  123.1169 1376.2 3
  125.0598 7842.5 22
  131.0856 39083.7 112
  133.0649 4669.4 13
  133.1013 19535 56
  135.0805 3155.9 9
  135.1169 2741 7
  137.0596 7119.9 20
  139.0755 13501.5 38
  143.0856 1911.9 5
  145.1013 49691.2 143
  147.0805 2463.8 7
  147.117 20764.6 59
  149.0597 2643.2 7
  149.0955 1345.4 3
  149.1327 1782.2 5
  151.0755 8123.7 23
  153.0904 1206.9 3
  155.0856 5386.9 15
  157.1014 2910.7 8
  159.0806 6502 18
  159.117 33114.7 95
  161.1326 41691.7 120
  163.0752 10684.7 30
  165.0912 3477.2 10
  169.1011 4258.3 12
  171.1168 4975.8 14
  173.0961 7638.1 22
  173.1326 6406.7 18
  177.0911 34947.3 100
  182.1092 2730.9 7
  185.133 1146.5 3
  187.1483 346760.1 999
  189.1639 5938.1 17
  191.1069 11856.2 34
  197.1326 27287 78
  205.1587 9243.6 26
  215.1431 82969.8 239
  233.1537 149663.7 431
//