ACCESSION: MSBNK-BGC_Munich-RP019103
RECORD_TITLE: Phenazine; LC-ESI-QTOF; MS2; CE: 40; 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 191

CH$NAME: Phenazine
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₂H₈N₂
CH$EXACT_MASS: 180.06875
CH$SMILES: c1ccc2c(c1)nc3ccccc3n2
CH$IUPAC: InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
CH$LINK: CAS 92-82-0
CH$LINK: CHEBI 36674
CH$LINK: PUBCHEM CID:4757
CH$LINK: INCHIKEY PCNDJXKNXGMECE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4593
CH$LINK: COMPTOX DTXSID2059069

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.356 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 181.0763
MS$FOCUSED_ION: PRECURSOR_M/Z 181.076
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$SPLASH: splash10-001j-4900000000-a33b81f3233a5890bc87
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  55.0167 422 1
  64.0178 310 1
  74.0145 5040 21
  75.0222 63282 264
  76.0175 13600 56
  79.0176 356 1
  81.0326 3512 14
  89.0378 272 1
  90.0331 792 3
  90.046 424 1
  91.0413 776 3
  92.0493 1954 8
  95.0486 219130 915
  96.0442 4172 17
  101.0028 326 1
  101.0381 310 1
  102.0335 42446 177
  103.0538 2032 8
  104.0491 5674 23
  105.0445 73720 308
  115.0412 314 1
  115.0542 488 2
  117.0573 1324 5
  117.0695 424 1
  118.0647 404 1
  120.0445 7808 32
  121.0401 312 1
  125.0384 534 2
  126.0458 1236 5
  127.0542 9306 38
  128.0496 6552 27
  129.0447 11916 49
  130.04 20878 87
  140.0495 888 3
  141.0561 332 1
  142.0527 1320 5
  145.0646 3858 16
  146.0594 1336 5
  152.0491 5018 20
  153.0447 1854 7
  153.0567 8300 34
  154.0647 34532 144
  155.0604 7556 31
  164.048 334 1
  166.0514 410 1
  170.0599 1130 4
  171.0547 496 2
  178.0521 300 1
  179.0599 38238 159
  180.0675 57308 239
  181.0753 239038 999
//