ACCESSION: MSBNK-ACES_SU-AS000065
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 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 12.362400
AC$CHROMATOGRAPHY: UOA_RTI 292.9000
AC$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$FOCUSED_ION: BASE_PEAK 249.03270
MS$FOCUSED_ION: PRECURSOR_M/Z 247.1339
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0005-5190000000-13bd650a4b88cd9a9960
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  65.03995 3646 13
  78.95911 11203 39
  91.04314 2808 10
  92.02548 4290 15
  93.0343 203372 709
  93.03516 181009 631
  94.04144 3027 11
  107.03783 13335 46
  109.06537 3049 11
  119.04942 3117 11
  121.06529 2872 10
  135.0809 6213 22
  149.09738 3739 13
  154.99066 12426 43
  155.00516 10808 38
  161.0979 5252 18
  163.11288 4010 14
  175.11382 2385 8
  180.94086 3211 11
  183.0928 2508 9
  185.08455 9872 34
  188.12103 3707 13
  201.12866 4751 17
  203.14467 49730 173
  204.14761 6691 23
  213.87584 6467 23
  228.93929 5338 19
  235.16986 2430 8
  245.11819 11848 41
  245.15475 3261 11
  245.91882 22440 78
  245.9333 3793 13
  246.12231 3050 11
  246.16222 16294 57
  247.05444 37365 130
  247.07632 2764 10
  247.09978 7285 25
  247.13419 73572 256
  247.17015 49290 172
  247.20718 5752 20
  248.05844 4742 17
  248.13814 10264 36
  248.17487 7789 27
  249.0327 286706 999
  249.04536 25154 88
  249.11499 4263 15
  249.14981 7511 26
  249.18675 2938 10
//