ACCESSION: UF025210
RECORD_TITLE: 1H-Indole, phenyl-; APCI-ITFT; MS2; CE: 90; 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 252
CH$NAME: 1H-Indole, phenyl-
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H11N
CH$EXACT_MASS: 193.08915
CH$SMILES: c1cccc2c1ccn2c3ccccc3
CH$IUPAC: InChI=1S/C14H11N/c1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15/h1-11H
CH$LINK: CAS 31096-91-0
CH$LINK: PUBCHEM CID:182029
CH$LINK: INCHIKEY YBFCBQMICVOSRW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 158326
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 1.9 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 194.09669
MS$FOCUSED_ION: PRECURSOR_M/Z 194.09643
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  89.0387 4457.7 13
  90.0466 2112.6 6
  91.0544 56396.9 176
  116.0496 56192.6 175
  117.0574 68994.8 215
  128.0622 1586.8 4
  134.0602 34624.3 108
  141.0701 1592.8 4
  144.0557 1651.1 5
  152.0622 95646.3 299
  153.0699 1319.8 4
  165.0701 87778.6 274
  166.0779 38365.1 119
  167.0857 254005.6 794
  169.0648 2336.5 7
  176.0623 4670.1 14
  177.0701 14711.2 46
  178.0779 8710.1 27
  179.0607 1946.4 6
  179.073 6193.3 19
  191.0732 1524.1 4
  192.0809 9902.2 30
  193.0887 319449.8 999
  194.0965 290507 908
