ACCESSION: MSBNK-ACES_SU-AS000102
RECORD_TITLE: Dehydrocostus lactone; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M+H]+
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Dehydrocostus lactone
CH$NAME: (3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CH$COMPOUND_CLASS: Terpenes; Sesquiterpenes
CH$FORMULA: C₁₅H₁₈O₂
CH$EXACT_MASS: 230.1307
CH$SMILES: C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C
CH$IUPAC: InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.237900
AC$CHROMATOGRAPHY: UOA_RTI 687.3500
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK 305.10812
MS$FOCUSED_ION: PRECURSOR_M/Z 231.1382
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-001i-1940000000-4cfb276f320b8d718ad6
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  55.05455 284342 29
  67.05443 203350 21
  79.05291 465862 47
  81.06889 763894 78
  91.05433 1094360 111
  93.06889 433994 44
  105.07058 1381402 140
  107.08627 210933 21
  117.06984 690099 70
  119.08525 511526 52
  128.06235 1039474 105
  129.06987 1266637 129
  130.07779 214283 22
  131.08546 1365111 139
  141.06995 341057 35
  142.0782 674356 68
  143.08559 1912664 194
  145.10133 974038 99
  155.08548 457931 46
  156.09343 334711 34
  157.065 391112 40
  157.1012 980668 100
  159.11742 526685 53
  165.06992 322794 33
  170.10892 244125 25
  171.08044 331788 34
  175.0762 498807 51
  185.13284 4852487 492
  187.14807 571551 58
  189.09201 265322 27
  195.11673 1229385 125
  203.14415 232153 24
  213.12805 1257938 128
  231.13866 9845504 999
//