ACCESSION: MSBNK-NaToxAq-NA002666
RECORD_TITLE: Papaverin; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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$SPLASH: splash10-0fk9-0298000000-71e1a7db09a88f9ebc4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0492 C6H7O+ 1 95.0491 0.74
  123.044 C7H7O2+ 1 123.0441 -0.23
  142.0652 C10H8N+ 1 142.0651 0.3
  148.0518 C9H8O2+ 1 148.0519 -0.4
  151.0754 C9H11O2+ 1 151.0754 0.09
  158.0602 C10H8NO+ 1 158.06 0.95
  159.0676 C10H9NO+ 1 159.0679 -1.65
  170.06 C11H8NO+ 1 170.06 -0.39
  171.0679 C11H9NO+ 1 171.0679 -0.02
  172.0754 C11H10NO+ 1 172.0757 -1.43
  174.0915 C11H12NO+ 1 174.0913 1.14
  175.0753 C11H11O2+ 1 175.0754 -0.04
  186.0548 C11H8NO2+ 1 186.055 -0.77
  187.0627 C11H9NO2+ 1 187.0628 -0.18
  188.0705 C11H10NO2+ 1 188.0706 -0.5
  189.0787 C11H11NO2+ 1 189.0784 1.53
  190.086 C11H12NO2+ 1 190.0863 -1.12
  202.0862 C12H12NO2+ 1 202.0863 -0.27
  236.1074 C16H14NO+ 1 236.107 1.62
  241.1095 C15H15NO2+ 1 241.1097 -0.83
  249.115 C17H15NO+ 1 249.1148 0.55
  264.102 C17H14NO2+ 1 264.1019 0.51
  266.1172 C17H16NO2+ 1 266.1176 -1.31
  278.1179 C18H16NO2+ 1 278.1176 1.27
  279.1252 C18H17NO2+ 1 279.1254 -0.63
  280.0965 C17H14NO3+ 1 280.0968 -1.19
  282.1121 C17H16NO3+ 1 282.1125 -1.16
  292.0978 C18H14NO3+ 1 292.0968 3.35
  294.1123 C18H16NO3+ 1 294.1125 -0.71
  295.1203 C18H17NO3+ 1 295.1203 0.08
  296.1281 C18H18NO3+ 1 296.1281 -0.17
  306.1133 C19H16NO3+ 1 306.1125 2.6
  308.1281 C19H18NO3+ 1 308.1281 -0.17
  310.1073 C18H16NO4+ 1 310.1074 -0.13
  324.1229 C19H18NO4+ 1 324.123 -0.3
  325.13 C19H19NO4+ 1 325.1309 -2.59
  340.1542 C20H22NO4+ 1 340.1543 -0.51
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  95.0492 2515.6 2
  123.044 46059.3 45
  142.0652 7840.6 7
  148.0518 7258.3 7
  151.0754 8970.8 8
  158.0602 13235.4 13
  159.0676 8099.6 7
  170.06 10959.9 10
  171.0679 198842.1 195
  172.0754 23311.2 22
  174.0915 7389 7
  175.0753 13309.6 13
  186.0548 11572.3 11
  187.0627 43762.7 43
  188.0705 9770.9 9
  189.0787 2810.9 2
  190.086 2734.6 2
  202.0862 1014056.1 999
  236.1074 2717.5 2
  241.1095 3487.2 3
  249.115 9727.9 9
  264.102 9588.3 9
  266.1172 7799.5 7
  278.1179 5024.3 4
  279.1252 7137.7 7
  280.0965 10321.4 10
  282.1121 12998.8 12
  292.0978 2297.1 2
  294.1123 17953.2 17
  295.1203 55721.6 54
  296.1281 151149 148
  306.1133 2276.1 2
  308.1281 11173.2 11
  310.1073 27888.7 27
  324.1229 859748.2 846
  325.13 87197.4 85
  340.1542 276318.8 272
//