ACCESSION: MSBNK-ACES_SU-AS000043
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 NEGATIVE
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 17.239500
AC$CHROMATOGRAPHY: UOA_RTI 685.5100
AC$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$FOCUSED_ION: BASE_PEAK 211.03975
MS$FOCUSED_ION: PRECURSOR_M/Z 229.1233
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-01t9-0190000000-7f99caf76e9207624d0b
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  91.01933 11333 15
  105.07118 10234 14
  121.03076 7881 10
  123.04626 9169 12
  161.06241 6483 9
  164.90752 6619 9
  167.05025 16243 22
  168.05367 9904 13
  169.02959 4323 6
  182.03781 10311 14
  183.04416 20397 27
  183.04649 23999 32
  184.05286 21888 29
  185.05673 8416 11
  185.13377 38369 51
  185.95174 6166 8
  186.13696 6836 9
  192.90211 118524 157
  193.90543 5255 7
  194.89905 73889 98
  194.91805 4265 6
  200.02769 7263 10
  210.03221 12211 16
  211.03975 751975 999
  211.11217 15576 21
  212.04379 414603 551
  213.04543 25910 34
  214.35493 5478 7
  214.36841 5960 8
  227.07138 649671 863
  227.0856 4018 5
  227.10628 9663 13
  227.19998 21486 29
  227.20412 21296 28
  228.022 15181 20
  228.07513 365447 485
  228.20692 5273 7
  228.87822 220381 293
  228.89262 5827 8
  229.07721 35563 47
  229.12328 229305 305
  229.1591 5020 7
  229.88278 10581 14
  230.01939 4542 6
  230.03813 5865 8
  230.12663 40118 53
  230.87561 239164 318
  230.98532 7520 10
  231.00981 27251 36
  231.17528 39843 53
//