ACCESSION: UF025212
RECORD_TITLE: 1H-Indole, phenyl-; APCI-ITFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  65.0386 5588.8 26
  66.0465 1396.6 6
  89.0387 37749.1 178
  90.0465 48416.8 228
  91.0544 45381.3 214
  115.0418 1737.1 8
  115.0544 1810.6 8
  116.0496 48471.1 229
  117.0574 133370.9 630
  128.0622 7554.8 35
  133.0524 1650 7
  134.0602 12316.7 58
  139.0544 1215.2 5
  141.07 6677.7 31
  151.0546 2891.5 13
  152.0622 127988.2 605
  155.0606 1140.1 5
  165.07 185733.8 878
  166.0779 37160.4 175
  167.0732 12613.6 59
  167.0857 39503.3 186
  169.065 6218.8 29
  176.0622 8798.2 41
  178.0653 3129.2 14
  178.0779 4248.5 20
  179.0606 5409.1 25
  179.0731 4448.9 21
  190.0651 1168.3 5
  191.0732 3157.6 14
  192.0809 55662.4 263
  193.0887 211239.5 999
  194.0965 14556.6 68
