ACCESSION: MSBNK-BAFG-CSL23111010561
RECORD_TITLE: Hostavin VSU P; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0079-1900000000-b33680002358c8d2f7c5
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  65.0377 1.1 71
  77.0396 0.6 38
  79.0535 0.6 38
  80.0489 1.5 97
  91.0538 1 64
  92.0486 0.9 58
  93.0331 1.4 90
  93.0691 0.6 38
  94.0648 0.8 51
  103.0539 1.3 84
  105.0711 1.1 71
  106.0644 0.7 45
  108.0446 1.4 90
  109.052 2.6 168
  110.0599 5.5 356
  117.0568 0.4 25
  118.0655 1 64
  120.0443 2.2 142
  120.0804 4.1 265
  121.0681 0.5 32
  122.097 4.2 272
  130.065 8.5 551
  132.0811 1.1 71
  136.039 15.4 999
  138.0915 4.7 304
  148.0757 2.4 155
//