ACCESSION: UF025209
RECORD_TITLE: 1H-Indole, phenyl-; APCI-ITFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  91.0543 36426.6 46
  116.0496 37508 47
  117.0574 29881.9 37
  134.0602 24986.5 31
  144.0559 1416.4 1
  152.0622 34489.8 43
  165.07 38493.6 48
  166.0779 17237.5 21
  167.0857 326368.9 413
  176.0621 1352.3 1
  177.07 13512.1 17
  178.0778 8016 10
  179.0731 2707.8 3
  192.0808 1530.7 1
  193.0887 202900 257
  194.0964 787884.9 999
