ACCESSION: MSBNK-BAFG-CSL23111010565
RECORD_TITLE: Hostavin VSU P; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-05a9-2900000000-02fdcaaad79c1e7bd18b
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  65.0377 1.1 76
  77.0384 1.5 104
  79.0538 0.9 62
  80.0494 2.5 173
  91.0528 1.1 76
  92.0482 2 138
  93.0325 1.6 111
  93.0589 0.9 62
  94.0641 1.3 90
  103.0542 2.2 152
  105.068 1.7 117
  106.0637 0.8 55
  108.0438 2.2 152
  109.0515 5.1 353
  110.0593 3.1 215
  117.0556 0.5 34
  118.0663 0.9 62
  120.0445 1.7 117
  120.0805 5.6 388
  122.0964 2.7 187
  130.0649 8.8 610
  132.0796 0.7 48
  136.0389 14.4 999
  138.0906 1.6 111
  148.074 1.4 97
//