ACCESSION: MSBNK-BAFG-CSL23111010564
RECORD_TITLE: Hostavin VSU P; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-003r-9300000000-bcb2d0c8f7002c4b425b
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  39.0222 0.7 94
  51.0228 1.2 161
  65.0387 3.4 458
  66.0459 0.5 67
  77.0381 7.4 999
  79.0525 0.9 121
  80.0489 6 809
  91.0543 1.5 202
  92.0488 0.7 94
  93.0578 1.2 161
  102.0471 0.4 54
  103.0542 2.1 283
  108.0434 0.8 108
  109.0525 1.6 216
  117.0583 0.6 80
  118.0661 0.8 108
  119.0727 0.4 54
  120.0798 0.5 67
  130.0656 2.2 297
  136.0373 1 134
//