ACCESSION: MSBNK-Eawag-EQ330703
RECORD_TITLE: Dropropizine; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-000i-1980000000-477d507b22202bfb2c55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.26
  58.0652 C3H8N+ 1 58.0651 1.11
  70.0651 C4H8N+ 1 70.0651 -0.65
  72.0808 C4H10N+ 1 72.0808 0.2
  74.06 C3H8NO+ 1 74.06 -0.54
  75.0441 C3H7O2+ 1 75.0441 0.99
  77.0383 C6H5+ 1 77.0386 -4.11
  80.0495 C5H6N+ 1 80.0495 0.8
  82.065 C5H8N+ 1 82.0651 -1.04
  84.0807 C5H10N+ 1 84.0808 -0.43
  88.0756 C4H10NO+ 1 88.0757 -1.48
  96.0807 C6H10N+ 1 96.0808 -0.27
  100.0757 C5H10NO+ 1 100.0757 -0.1
  103.0542 C8H7+ 1 103.0542 -0.55
  104.0494 C7H6N+ 1 104.0495 -0.63
  106.0651 C7H8N+ 1 106.0651 -0.52
  114.0913 C6H12NO+ 1 114.0913 -0.79
  118.065 C8H8N+ 1 118.0651 -0.73
  118.0862 C5H12NO2+ 1 118.0863 -0.8
  119.073 C8H9N+ 1 119.073 0.67
  120.0807 C8H10N+ 1 120.0808 -0.63
  130.0862 C6H12NO2+ 1 130.0863 -0.35
  132.0807 C9H10N+ 1 132.0808 -0.35
  134.0963 C9H12N+ 1 134.0964 -0.86
  144.0809 C10H10N+ 1 144.0808 1.07
  144.1017 C7H14NO2+ 1 144.1019 -1.42
  146.0964 C10H12N+ 1 146.0964 -0.11
  148.112 C10H14N+ 1 148.1121 -0.71
  159.0916 C10H11N2+ 1 159.0917 -0.41
  160.0995 C10H12N2+ 1 160.0995 -0.25
  161.1074 C10H13N2+ 1 161.1073 0.53
  162.1149 C10H14N2+ 1 162.1151 -1.36
  163.1229 C10H15N2+ 1 163.123 -0.52
  173.1072 C11H13N2+ 1 173.1073 -0.61
  174.1151 C11H14N2+ 1 174.1151 -0.29
  175.1229 C11H15N2+ 1 175.123 -0.31
  186.1148 C12H14N2+ 1 186.1151 -1.77
  188.1306 C12H16N2+ 1 188.1308 -1.17
  189.1386 C12H17N2+ 1 189.1386 -0.34
  190.1098 C11H14N2O+ 1 190.1101 -1.18
  201.1386 C13H17N2+ 1 201.1386 0.03
  219.1492 C13H19N2O+ 1 219.1492 0
  235.1442 C13H19N2O2+ 1 235.1441 0.41
  237.1597 C13H21N2O2+ 1 237.1598 -0.27
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  56.0495 1609849.2 8
  58.0652 811720.2 4
  70.0651 20641554 107
  72.0808 767411 4
  74.06 1641195.8 8
  75.0441 242721.1 1
  77.0383 247893.3 1
  80.0495 212108.6 1
  82.065 933600.6 4
  84.0807 18437964 96
  88.0756 301955.5 1
  96.0807 737200.8 3
  100.0757 4948284.5 25
  103.0542 259847.3 1
  104.0494 3325280.2 17
  106.0651 970201.6 5
  114.0913 3045061.8 15
  118.065 3498202.2 18
  118.0862 45250392 236
  119.073 317442 1
  120.0807 38264324 199
  130.0862 645313.4 3
  132.0807 31979142 166
  134.0963 594059.6 3
  144.0809 1153839 6
  144.1017 290456.9 1
  146.0964 2243012.5 11
  148.112 267238 1
  159.0916 2779282.5 14
  160.0995 43565104 227
  161.1074 1483127.9 7
  162.1149 1856040.9 9
  163.1229 6037438.5 31
  173.1072 550255.5 2
  174.1151 1149436.6 5
  175.1229 21786026 113
  186.1148 518929.3 2
  188.1306 1639879.1 8
  189.1386 14388018 75
  190.1098 1273519.6 6
  201.1386 3232890.8 16
  219.1492 11564211 60
  235.1442 7461634.5 38
  237.1597 191458880 999
//