ACCESSION: MSBNK-NaToxAq-NA002322
RECORD_TITLE: (+)-Costunolide; LC-ESI-ITFT; MS2; CE: 25%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25% (nominal)
AC$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 11.701 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$SPLASH: splash10-001i-0590000000-9ec075411ed3ba562311
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0546 C6H7+ 1 79.0542 4.32
81.0698 C6H9+ 1 81.0699 -1.4
91.0542 C7H7+ 1 91.0542 -0.62
93.0698 C7H9+ 1 93.0699 -0.42
95.0854 C7H11+ 1 95.0855 -0.86
105.0698 C8H9+ 1 105.0699 -0.71
107.0855 C8H11+ 1 107.0855 0.06
109.1012 C8H13+ 1 109.1012 0.39
119.0855 C9H11+ 1 119.0855 -0.2
121.1012 C9H13+ 1 121.1012 -0.11
125.06 C7H9O2+ 1 125.0597 2.58
131.0856 C10H11+ 1 131.0855 0.39
133.1011 C10H13+ 1 133.1012 -0.3
135.0809 C9H11O+ 1 135.0804 3.51
135.1168 C10H15+ 1 135.1168 -0.28
137.0595 C8H9O2+ 1 137.0597 -1.25
139.0755 C8H11O2+ 1 139.0754 0.86
145.1012 C11H13+ 1 145.1012 0.38
147.1169 C11H15+ 1 147.1168 0.79
151.0754 C9H11O2+ 1 151.0754 0.56
157.101 C12H13+ 1 157.1012 -1.17
159.0803 C11H11O+ 1 159.0804 -1.11
159.1169 C12H15+ 1 159.1168 0.57
161.1326 C12H17+ 1 161.1325 1.02
163.0757 C10H11O2+ 1 163.0754 2.24
173.0963 C12H13O+ 1 173.0961 1
173.1329 C13H17+ 1 173.1325 2.27
177.0911 C11H13O2+ 1 177.091 0.36
187.1482 C14H19+ 1 187.1481 0.28
189.164 C14H21+ 1 189.1638 1.34
191.1068 C12H15O2+ 1 191.1067 0.63
197.1325 C15H17+ 1 197.1325 -0.08
205.1589 C14H21O+ 1 205.1587 0.83
215.1431 C15H19O+ 1 215.143 0.04
233.1536 C15H21O2+ 1 233.1536 0.14
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
79.0546 930.4 1
81.0698 12639.7 27
91.0542 1427.2 3
93.0698 6125.1 13
95.0854 12474 26
105.0698 9155.4 19
107.0855 6869.9 14
109.1012 6840.5 14
119.0855 3542.3 7
121.1012 2706.7 5
125.06 2709.4 5
131.0856 8555.3 18
133.1011 4515.5 9
135.0809 1210.8 2
135.1168 1120.3 2
137.0595 2822.5 6
139.0755 5578.6 11
145.1012 10467.2 22
147.1169 6376.3 13
151.0754 4439.7 9
157.101 1497.1 3
159.0803 1664.6 3
159.1169 9265.4 19
161.1326 12774.7 27
163.0757 4358.3 9
173.0963 2337.1 5
173.1329 1774 3
177.0911 15414.5 33
187.1482 182246.6 390
189.164 4557.2 9
191.1068 5876.5 12
197.1325 16743 35
205.1589 12035.2 25
215.1431 81306.8 174
233.1536 466389.8 999
//
