ACCESSION: UF025214
RECORD_TITLE: 1H-Indole, phenyl-; APCI-ITFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  63.023 3380 25
  65.0387 5520 41
  66.0465 1735.4 12
  89.0387 120553.6 896
  90.0465 56883 423
  91.0543 5907.6 43
  115.0417 1583.9 11
  115.0543 31482.4 234
  116.0496 5218.2 38
  117.0574 28685.1 213
  128.0622 9630.8 71
  139.0544 19901.1 148
  141.07 1568.3 11
  150.0466 8503 63
  151.0545 4644.7 34
  152.0622 39800.7 296
  155.0606 1916.1 14
  164.0623 17885 133
  165.07 134284.9 999
  166.0653 3490.4 25
  167.0731 1614.1 12
  168.0572 6650.8 49
  169.065 7567.7 56
  176.0622 4088.1 30
  179.0605 4675.2 34
  190.0652 6246.6 46
  191.0731 12306.6 91
  192.0809 5301.6 39
  193.0884 1645 12
