ACCESSION: UF013113
RECORD_TITLE: 1,10-Phenanthroline; APCI-ITFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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.
  75.023 2121125.8 59
  77.0387 12973906 366
  78.0339 272502.4 7
  81.0337 70812.9 2
  87.0232 61250.2 1
  88.031 49258.6 1
  89.0388 80992.1 2
  90.0466 127828.9 3
  91.0419 35473.9 1
  91.0544 588552.2 16
  95.0494 3234524.5 91
  96.0446 456643.4 12
  99.0232 337627.4 9
  100.0184 41598.9 1
  101.0388 2517278.5 71
  102.034 266437 7
  102.0466 399247 11
  103.0419 65024.4 1
  103.0545 1013259 28
  104.0497 212586.7 6
  105.045 3595436.8 101
  113.0389 78965.8 2
  114.0341 124512.9 3
  114.0466 204481.1 5
  115.0419 268713.5 7
  115.0545 227454.7 6
  116.05 42883.7 1
  117.0576 383177.1 10
  117.0701 118936.9 3
  118.0417 42669.3 1
  119.0494 1278540.1 36
  120.0447 151909.4 4
  125.0389 2467551.5 69
  126.0467 10810875 305
  127.0545 18915030 534
  128.0497 13459003 380
  129.0449 11447212 323
  129.0574 1295868.9 36
  130.0401 1017496.1 28
  130.0527 152098 4
  130.0653 163764.2 4
  132.0572 59871.3 1
  139.0419 84334.4 2
  140.0498 347765.7 9
  141.0576 1000017.2 28
  142.0528 784041.3 22
  143.0495 410312.4 11
  144.0447 41267.5 1
  145.0651 4430015 125
  146.0604 1700785.6 48
  151.042 228220.2 6
  152.0499 3663489.8 103
  153.0452 1082527.1 30
  153.0576 10627782 300
  154.0653 35349724 999
  155.0606 22008894 621
  156.0557 90067.4 2
  156.0575 117640.8 3
  157.0524 112427.1 3
  166.0528 281094.1 7
  170.0603 2939615.2 83
  171.0555 119045.2 3
  178.053 161462.5 4
  179.0607 12675260 358
  180.056 801535.5 22
  180.0685 1198178.6 33
  181.0763 15870803 448
