ACCESSION: UF025213
RECORD_TITLE: 1H-Indole, phenyl-; APCI-ITFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  63.023 1936.5 9
  65.0386 10725.5 54
  66.0465 2711.3 13
  89.0387 93109.2 470
  90.0465 81564 411
  91.0543 14468.5 73
  115.0418 3864.2 19
  115.0543 16360.6 82
  116.0496 15747.1 79
  117.0574 74882.4 378
  128.0621 11542.1 58
  133.0522 1123.9 5
  134.0603 1427.4 7
  139.0543 4785.9 24
  141.07 6547.1 33
  150.0465 3754.2 18
  151.0544 3971.4 20
  152.0622 81331.2 410
  164.0623 2806.1 14
  165.07 197830.6 999
  166.0653 3176 16
  166.0778 8164.4 41
  167.0731 10056.5 50
  167.0857 2023.2 10
  168.057 1482.7 7
  169.0649 6030.2 30
  176.0622 7434.1 37
  178.0651 1899.4 9
  179.0605 3275 16
  190.0653 3642.5 18
  191.073 15443.3 77
  192.0808 27675.5 139
  193.0886 30342.8 153
