ACCESSION: UF013114
RECORD_TITLE: 1,10-Phenanthroline; APCI-ITFT; MS2; CE: 180; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.29
AUTHORS: Gallampois C, Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: http://massbank.normandata.eu/MassBank/license.html
COPYRIGHT: Copyright (C) 2012
COMMENT: CONFIDENCE standard compound
COMMENT: WANA Internal ID 131
CH$NAME: 1,10-Phenanthroline
CH$NAME: 1,10-Phenanthroline monohydrate
CH$NAME: 1,10-phenanthroline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H8N2
CH$EXACT_MASS: 180.0687
CH$SMILES: c1cc2ccc3cccnc3c2nc1
CH$IUPAC: InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
CH$LINK: CAS 66-71-7
CH$LINK: CHEBI 44975
CH$LINK: KEGG C00604
CH$LINK: PUBCHEM CID:1318
CH$LINK: INCHIKEY DGEZNRSVGBDHLK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1278
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 0.7 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 181.07452
MS$FOCUSED_ION: PRECURSOR_M/Z 181.07602
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  74.0152 313482.6 17
  75.023 9767035 544
  77.0386 17928594 999
  78.0339 827654.3 46
  81.0336 147002.3 8
  87.0231 339642.5 18
  88.0309 196984.5 10
  89.0387 286502.4 15
  90.0465 143638.5 8
  91.0418 103917.9 5
  91.0544 503718.9 28
  92.0497 41900.8 2
  95.0493 4455436 248
  96.0445 738747.4 41
  99.0231 1906413.6 106
  100.0183 310855 17
  101.0387 3468717 193
  102.034 1344079.5 74
  102.0465 1188209.5 66
  103.0418 277824.5 15
  103.0544 390735.7 21
  104.0496 249770.9 13
  105.0448 5557286.5 309
  113.0387 395550.4 22
  114.034 297119.9 16
  114.0465 234695.9 13
  115.0418 495724.5 27
  115.0544 197924.9 11
  116.0496 73192.6 4
  117.0575 212382.5 11
  118.0414 35273.7 1
  119.0493 1425959 79
  120.0446 278894.5 15
  125.0388 3143063.2 175
  126.0466 17216724 959
  127.0543 7412147 413
  128.0496 7278777 405
  129.0448 15173302 845
  129.0573 879185 48
  130.04 2125496.8 118
  132.0572 73708.6 4
  139.0418 152817.2 8
  140.0496 455805.8 25
  141.0575 231340.5 12
  142.0527 257545.9 14
  143.0493 481771.6 26
  144.0446 64299.8 3
  145.065 1428237.2 79
  146.0602 809938.5 45
  151.0418 980750.1 54
  152.0497 4150634 231
  153.0449 1467447.1 81
  153.0575 7257004.5 404
  154.0652 8697280 484
  155.0605 8979273 500
  156.0557 42148.4 2
  156.0573 27819.1 1
  157.0523 95347.3 5
  166.0529 77566 4
  170.0602 2083649.5 116
  171.0553 67433.9 3
  177.0449 77523.2 4
  178.0528 167124 9
  179.0606 5753185.5 320
  180.0558 650493.1 36
  180.0683 152078.4 8
  181.0762 1374485.9 76
