ACCESSION: UF023513
RECORD_TITLE: 1,10-Phenanthroline; APCI-ITFT; MS2; CE: 150; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.28
AUTHORS: 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 235
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: 180.06875
CH$SMILES: C1=CN=C2C(C=CC3=CC=CN=C23)=C1
CH$IUPAC: InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
CH$LINK: CAS 3829-86-5
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 2.2 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 181.07607
MS$FOCUSED_ION: PRECURSOR_M/Z 181.07602
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  75.0229 12394.7 46
  77.0386 63407.4 238
  91.0542 3782.7 14
  95.0491 42128.3 158
  96.0443 2406.3 9
  99.0229 2265.8 8
  101.0385 5202.8 19
  102.0339 2381.3 8
  102.0464 2146.3 8
  103.0542 4499 16
  105.0447 29537.7 111
  115.0416 1829.1 6
  115.0542 2671.7 10
  119.0491 12856.7 48
  125.0385 10542 39
  126.0463 77532.9 292
  127.0542 127526.9 480
  128.0494 91983 346
  129.0446 85675.4 322
  129.0572 9822.4 37
  130.0399 5496 20
  140.0493 1917.2 7
  141.0573 6335.7 23
  142.0525 3933.9 14
  143.0492 2221.4 8
  145.0647 40635.4 153
  146.06 13064.7 49
  151.0416 2638.4 9
  152.0494 22621.3 85
  153.0447 7853.6 29
  153.0572 74968.2 282
  154.065 265103.2 999
  155.0602 164117.5 618
  170.0599 25187.5 94
  178.0526 1428.4 5
  179.0602 95392.4 359
  180.0555 5274 19
  180.0681 9223.2 34
  181.0758 116604.6 439
