ACCESSION: MSBNK-BAFG-CSL23111010555
RECORD_TITLE: Hostavin VSU P; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Hostavin VSU P
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₈H₂₀N₂O₃
CH$EXACT_MASS: 312.1474
CH$SMILES: CCC1=CC=CC=C1NC(=O)C(=O)NC2=CC=CC=C2OCC
CH$IUPAC: InChI=1S/C18H20N2O3/c1-3-13-9-5-6-10-14(13)19-17(21)18(22)20-15-11-7-8-12-16(15)23-4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22)
CH$LINK: CAS 23949-66-8
CH$LINK: INCHIKEY YIMHRDBSVCPJOV-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.402 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 313.1547
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-001r-7900000000-a53baa90b27882e6d8f3
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  65.0384 4.1 611
  77.0386 4.8 715
  79.0543 1.5 223
  80.0493 6.4 954
  91.0542 2.6 387
  92.0487 2 298
  93.0331 1.8 268
  93.0566 1.1 164
  93.068 0.6 89
  94.0657 1.2 178
  103.054 3.5 521
  105.0728 0.7 104
  106.0652 0.6 89
  108.0445 2.3 342
  109.0525 3.2 477
  110.06 1.4 208
  117.0583 0.7 104
  118.0636 0.9 134
  119.0707 0.4 59
  120.0453 0.5 74
  120.0814 2.6 387
  122.0959 0.6 89
  130.065 6.6 984
  136.0383 6.7 999
//