ACCESSION: MSBNK-NaToxAq-NA002665
RECORD_TITLE: Papaverin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2020.02.21
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2252

CH$NAME: Papaverin
CH$NAME: Papaverine
CH$NAME: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₁NO₄
CH$EXACT_MASS: 339.1471
CH$SMILES: COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC
CH$IUPAC: InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
CH$LINK: CAS 58-74-2
CH$LINK: CHEBI 28241
CH$LINK: KEGG C06533
CH$LINK: PUBCHEM CID:4680
CH$LINK: INCHIKEY XQYZDYMELSJDRZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4518
CH$LINK: COMPTOX DTXSID4023418

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.598 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 340.1542
MS$FOCUSED_ION: PRECURSOR_M/Z 340.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1

PK$SPLASH: splash10-0ukc-0189000000-e060d1a880b625143c09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0495 C6H7O+ 1 95.0491 3.63
  123.044 C7H7O2+ 1 123.0441 -0.23
  142.0651 C10H8N+ 1 142.0651 -0.13
  148.0517 C9H8O2+ 1 148.0519 -0.91
  151.0755 C9H11O2+ 1 151.0754 1.2
  158.0599 C10H8NO+ 1 158.06 -0.88
  159.0681 C10H9NO+ 1 159.0679 1.32
  170.0604 C11H8NO+ 1 170.06 2.31
  171.0678 C11H9NO+ 1 171.0679 -0.11
  172.0752 C11H10NO+ 1 172.0757 -3.12
  174.0917 C11H12NO+ 1 174.0913 1.84
  175.0754 C11H11O2+ 1 175.0754 0.3
  186.0545 C11H8NO2+ 1 186.055 -2.24
  187.0628 C11H9NO2+ 1 187.0628 -0.02
  188.0706 C11H10NO2+ 1 188.0706 -0.01
  189.0784 C11H11NO2+ 1 189.0784 0.07
  190.0867 C11H12NO2+ 1 190.0863 2.41
  202.0862 C12H12NO2+ 1 202.0863 -0.27
  236.1072 C16H14NO+ 1 236.107 1.1
  241.1093 C15H15NO2+ 1 241.1097 -1.78
  249.1149 C17H15NO+ 1 249.1148 0.25
  264.1014 C17H14NO2+ 1 264.1019 -1.92
  266.1176 C17H16NO2+ 1 266.1176 0.3
  278.1188 C18H16NO2+ 1 278.1176 4.35
  279.1255 C18H17NO2+ 1 279.1254 0.57
  280.0972 C17H14NO3+ 1 280.0968 1.53
  282.1121 C17H16NO3+ 1 282.1125 -1.38
  292.0968 C18H14NO3+ 1 292.0968 -0.1
  294.1124 C18H16NO3+ 1 294.1125 -0.08
  295.1203 C18H17NO3+ 1 295.1203 0.08
  296.1281 C18H18NO3+ 1 296.1281 0.04
  306.1137 C19H16NO3+ 1 306.1125 4
  308.1275 C19H18NO3+ 1 308.1281 -2.15
  310.1073 C18H16NO4+ 1 310.1074 -0.42
  324.123 C19H18NO4+ 1 324.123 -0.21
  325.13 C19H19NO4+ 1 325.1309 -2.5
  340.1542 C20H22NO4+ 1 340.1543 -0.51
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  95.0495 1595 1
  123.044 34835.4 28
  142.0651 4184.6 3
  148.0517 5695 4
  151.0755 4887.1 4
  158.0599 5414.3 4
  159.0681 3160.5 2
  170.0604 3585 2
  171.0678 112652.9 92
  172.0752 12735.9 10
  174.0917 5182.1 4
  175.0754 8465.9 6
  186.0545 2954.3 2
  187.0628 34355.7 28
  188.0706 5809.3 4
  189.0784 2029.8 1
  190.0867 3466.8 2
  202.0862 1212235.9 999
  236.1072 1773.8 1
  241.1093 3048.4 2
  249.1149 6860.7 5
  264.1014 5072.6 4
  266.1176 3386.9 2
  278.1188 2370.2 1
  279.1255 8870.7 7
  280.0972 3818.1 3
  282.1121 6345.1 5
  292.0968 3116.9 2
  294.1124 10457.2 8
  295.1203 54078.6 44
  296.1281 126373.3 104
  306.1137 2165.9 1
  308.1275 8059.6 6
  310.1073 26107.2 21
  324.123 720977.9 594
  325.13 151456.1 124
  340.1542 674259.4 555
//