ACCESSION: MSBNK-NaToxAq-NA002378
RECORD_TITLE: Protopin; LC-ESI-ITFT; MS2; CE: 30%; 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 2281

CH$NAME: Protopin
CH$NAME: Protopine
CH$NAME: 15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₁₉NO₅
CH$EXACT_MASS: 353.1263
CH$SMILES: CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3
CH$IUPAC: InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3
CH$LINK: CAS 130-86-9
CH$LINK: CHEBI 16415
CH$LINK: KEGG C05189
CH$LINK: PUBCHEM CID:4970
CH$LINK: INCHIKEY GPTFURBXHJWNHR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4799
CH$LINK: COMPTOX DTXSID90156282

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
AC$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 6.692 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 354.1334
MS$FOCUSED_ION: PRECURSOR_M/Z 354.1336
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$SPLASH: splash10-0udi-0109000000-82e16dc94212216fbbc8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.0597 C9H9O2+ 1 149.0597 -0.14
  165.0547 C9H9O3+ 1 165.0546 0.42
  175.0393 C10H7O3+ 1 175.039 2.06
  188.0706 C11H10NO2+ 1 188.0706 -0.17
  189.0784 C11H11NO2+ 1 189.0784 -0.17
  206.0811 C11H12NO3+ 1 206.0812 -0.26
  305.0807 C19H13O4+ 1 305.0808 -0.38
  323.0915 C19H15O5+ 1 323.0914 0.3
  336.1229 C20H18NO4+ 1 336.123 -0.42
  354.1336 C20H20NO5+ 1 354.1336 -0.11
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  149.0597 63266.7 55
  165.0547 13528.1 11
  175.0393 3507.1 3
  188.0706 70210.4 61
  189.0784 60631.8 52
  206.0811 20016.3 17
  305.0807 7972.4 6
  323.0915 10299.6 8
  336.1229 21111.3 18
  354.1336 1147471.2 999
//