MassBank Record: RP018603



 1-Hydroxyphenanzine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //