ACCESSION: MSBNK-ACES_SU-AS000134
RECORD_TITLE: Rupestonic acid; 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$NAME: Rupestonic acid
CH$NAME: Pechueloic Acid
CH$COMPOUND_CLASS: Natural Products; Terpenes; Sesquiterpenes
CH$FORMULA: C₁₅H₂₀O₃
CH$EXACT_MASS: 248.1412
CH$SMILES: C[C@H]1CC[C@H](CC2=C(C(=O)C[C@@H]12)C)C(=C)C(=O)O
CH$IUPAC: InChI=1S/C15H20O3/c1-8-4-5-11(9(2)15(17)18)6-13-10(3)14(16)7-12(8)13/h8,11-12H,2,4-7H2,1,3H3,(H,17,18)/t8-,11+,12-/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 12.322700
AC$CHROMATOGRAPHY: UOA_RTI 429.0100
AC$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$FOCUSED_ION: BASE_PEAK 222.14894
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1489
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0002-2190000000-dadc394c8e4d0579ad81
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  67.05446 411268 21
  79.05331 788834 41
  81.07024 2183332 112
  91.05434 1062808 55
  93.06854 643194 33
  105.06955 821426 42
  107.08545 828452 43
  119.08586 643508 33
  131.08537 413040 21
  135.07986 409228 21
  135.08113 395441 20
  177.12839 564225 29
  203.1432 492431 25
  213.12787 398132 20
  231.13892 1265305 65
  249.14937 19425024 999
//