ACCESSION: MSBNK-Eawag-EQ330702
RECORD_TITLE: Dropropizine; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3307

CH$NAME: Dropropizine
CH$NAME: 3-(4-phenylpiperazin-1-yl)propane-1,2-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₂₀N₂O₂
CH$EXACT_MASS: 236.15248
CH$SMILES: C1CN(CCN1CC(CO)O)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2
CH$LINK: CAS 17692-31-8
CH$LINK: KEGG D07393
CH$LINK: PUBCHEM CID:3169
CH$LINK: INCHIKEY PTVWPYVOOKLBCG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3057
CH$LINK: COMPTOX DTXSID0045624

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 237.1598
MS$FOCUSED_ION: PRECURSOR_M/Z 237.1598
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-000i-0090000000-16c5346bf4488d42cadd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.65
  84.0807 C5H10N+ 1 84.0808 -0.54
  100.0756 C5H10NO+ 1 100.0757 -1.1
  114.0914 C6H12NO+ 1 114.0913 0.08
  118.0651 C8H8N+ 1 118.0651 0.04
  118.0862 C5H12NO2+ 1 118.0863 -0.72
  120.0806 C8H10N+ 1 120.0808 -1.71
  132.0807 C9H10N+ 1 132.0808 -0.35
  146.0965 C10H12N+ 1 146.0964 0.51
  160.0995 C10H12N2+ 1 160.0995 -0.06
  162.1147 C10H14N2+ 1 162.1151 -2.9
  163.1228 C10H15N2+ 1 163.123 -1.32
  175.1229 C11H15N2+ 1 175.123 -0.2
  189.1386 C12H17N2+ 1 189.1386 -0.29
  190.1101 C11H14N2O+ 1 190.1101 0.08
  219.1493 C13H19N2O+ 1 219.1492 0.41
  235.1442 C13H19N2O2+ 1 235.1441 0.24
  237.1597 C13H21N2O2+ 1 237.1598 -0.23
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  70.0651 2570914.5 5
  84.0807 3324318.2 6
  100.0756 784900.2 1
  114.0914 1159392.4 2
  118.0651 668467.9 1
  118.0862 12493856 24
  120.0806 5352971 10
  132.0807 5166094.5 10
  146.0965 559865.2 1
  160.0995 9859410 19
  162.1147 599959.6 1
  163.1228 1700380.6 3
  175.1229 6944545 13
  189.1386 7995992 15
  190.1101 554239.8 1
  219.1493 9409930 18
  235.1442 2605725.5 5
  237.1597 511041120 999
//