ACCESSION: MSBNK-BGC_Munich-RP018602
RECORD_TITLE: 1-Hydroxyphenanzine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.25
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 186

CH$NAME: 1-Hydroxyphenanzine
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₂H₈N₂O
CH$EXACT_MASS: 196.06366
CH$SMILES: c1ccc2c(c1)nc3cccc(c3n2)O
CH$IUPAC: InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H
CH$LINK: CAS 528-71-2
CH$LINK: CHEBI 62216
CH$LINK: INCHIKEY SVRNCBGWUMMBQB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10293196
CH$LINK: PUBCHEM CID:135412648

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.102 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 197.0707
MS$FOCUSED_ION: PRECURSOR_M/Z 197.0709
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-0002-0900000000-437238c948094d648d98
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  152.0492 1502 2
  153.0436 784 1
  168.068 11836 20
  169.0757 107970 184
  179.0602 24184 41
  180.0641 1770 3
  197.0706 585704 999
//