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MassBank Record: MSBNK-BGC_Munich-RP018503

2-Hydroxyphenanzine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BGC_Munich-RP018503
RECORD_TITLE: 2-Hydroxyphenanzine; 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 185

CH$NAME: 2-Hydroxyphenanzine
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C12H8N2O
CH$EXACT_MASS: 196.06366
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 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$CHROMATOGRAPHY: RETENTION_TIME 3.683 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 197.0712
MS$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$SPLASH: splash10-014i-1900000000-462ea123dbd7d30ea4f0
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  55.0167 1272 4
  69.0326 1174 3
  75.0223 7158 24
  78.0331 37382 125
  79.0409 22460 75
  80.0123 4806 16
  80.0456 1296 4
  81.0325 1154 3
  86.0028 322 1
  89.0382 5096 17
  90.0335 3094 10
  91.0536 9548 32
  92.049 16916 56
  93.033 4102 13
  94.0276 338 1
  95.0487 72130 242
  96.044 9450 31
  97.0526 316 1
  101.0384 544 1
  102.0336 8846 29
  103.0414 1490 5
  104.0493 1668 5
  105.0445 24276 81
  106.0481 1418 4
  110.059 386 1
  111.0441 3202 10
  113.0383 318 1
  114.0334 484 1
  114.0459 2430 8
  115.0542 78970 265
  116.0496 14986 50
  117.0571 6104 20
  118.0649 3036 10
  119.0607 3572 12
  120.0444 4128 13
  121.0396 1362 4
  125.0388 2828 9
  128.0491 4940 16
  129.0446 10650 35
  130.04 9390 31
  132.0557 482 1
  134.0612 956 3
  140.0496 5928 19
  141.0573 6768 22
  142.0527 2368 7
  142.065 9848 33
  143.0608 5614 18
  144.044 688 2
  144.0629 786 2
  145.0392 380 1
  147.0552 386 1
  151.0405 376 1
  152.049 13078 43
  153.0444 5928 19
  154.0471 464 1
  154.0649 422 1
  155.0603 846 2
  166.0527 956 3
  167.06 9154 30
  168.0676 297316 999
  169.0753 267926 900
  170.0597 3462 11
  171.0545 1016 3
  179.0599 29326 98
  180.0635 2744 9
  185.0697 400 1
  195.055 892 2
  196.0629 4030 13
  197.0706 102454 344
  199.0757 620 2
//

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