ACCESSION: UF016413
RECORD_TITLE: 1H-Indole, phenyl-; APCI-ITFT; MS2; CE: 150; R=60000; [M]+;  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 164
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 1.2 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 194.09669
MS$FOCUSED_ION: PRECURSOR_M/Z 193.0886
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  115.0542 39384.6 114
  116.0495 3369.2 9
  117.0574 1985.4 5
  126.0464 3414 9
  139.0542 44101.7 127
  140.0495 8078.1 23
  140.0621 3253.6 9
  150.0464 3243.5 9
  151.0543 2005.9 5
  152.0621 13014.2 37
  153.0575 1615.1 4
  154.065 1371.1 3
  163.0543 30170.8 87
  164.0496 3431.6 9
  164.0621 52600.5 152
  165.0699 344257.3 999
  166.065 10380.5 30
  167.0729 2776.8 8
  168.0569 21165.2 61
  169.0648 2810.2 8
  176.062 3292.3 9
  177.0573 11115.8 32
  178.0652 1471 4
  179.0604 1429.3 4
  189.0574 1842.8 5
  190.0651 47599.5 138
  191.073 84389.2 244
  192.0808 8100.5 23
