ACCESSION: MSBNK-BGC_Munich-RP018513
RECORD_TITLE: 2-Hydroxyphenanzine; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 185

CH$NAME: 2-Hydroxyphenanzine
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₂H₈N₂O
CH$EXACT_MASS: 196.0637
CH$SMILES: c1ccc2c(c1)nc3ccc(cc3n2)O
CH$IUPAC: InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H
CH$LINK: CAS 4190-95-8
CH$LINK: INCHIKEY RETSEGNZNUBJRB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10465369
CH$LINK: PUBCHEM CID:135441800

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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.679 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 195.057
MS$FOCUSED_ION: PRECURSOR_M/Z 195.0564
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$SPLASH: splash10-014i-0900000000-9bad68f9400bf3881aeb
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  63.0116 34 2
  65.014 30 2
  91.0302 54 4
  165.0448 56 4
  167.0625 13234 999
  195.0574 2056 155
//