ACCESSION: MSBNK-BGC_Munich-RP018603
RECORD_TITLE: 1-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.102 min
AC$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$SPLASH: splash10-014i-1900000000-b34bf034b97c5cf69837
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  61.0071 160 1
  68.9977 138 1
  74.0148 436 3
  75.0223 6316 48
  76.0176 1052 8
  76.0266 624 4
  78.0331 11410 87
  79.0412 7960 60
  80.045 424 3
  81.0328 388 2
  82.028 194 1
  89.0384 1632 12
  90.0332 392 2
  90.0467 338 2
  91.0541 1974 15
  92.049 4924 37
  93.0331 186 1
  95.0489 21096 161
  96.044 3072 23
  99.0228 474 3
  100.0181 216 1
  101.0391 490 3
  102.0337 6312 48
  104.0487 508 3
  105.0444 6874 52
  106.0283 248 1
  106.0482 490 3
  107.0499 146 1
  114.0467 762 5
  115.0543 18546 141
  116.0499 1798 13
  116.0574 1830 13
  117.0576 562 4
  119.0605 540 4
  120.044 2242 17
  120.0678 148 1
  125.0385 2584 19
  126.0351 418 3
  126.0419 374 2
  127.0548 214 1
  128.0497 2406 18
  129.045 3876 29
  130.04 5222 39
  133.0627 132 1
  135.0803 140 1
  138.0545 150 1
  140.049 1358 10
  141.0571 1226 9
  142.0532 628 4
  142.0655 1896 14
  143.0486 198 1
  143.0613 624 4
  146.061 288 2
  147.0561 266 2
  148.0498 136 1
  151.0416 632 4
  152.0493 16392 125
  153.0447 8454 64
  154.0475 838 6
  166.0525 342 2
  167.0603 2360 18
  168.0679 102930 786
  169.0755 130724 999
  170.06 3870 29
  171.0558 1860 14
  172.0622 156 1
  177.043 274 2
  178.0529 514 3
  179.0601 36374 277
  180.0632 4806 36
  196.0626 246 1
  197.0708 15966 122
//