ACCESSION: MSBNK-UFZ-UA001001
RECORD_TITLE: Benz[c]acridine; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 10

CH$NAME: Benz[c]acridine
CH$NAME: benzo[a]acridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₁N
CH$EXACT_MASS: 229.0891
CH$SMILES: c1ccc2c(c1)ccc1nc3ccccc3cc21
CH$IUPAC: InChI=1S/C17H11N/c1-3-7-14-12(5-1)9-10-17-15(14)11-13-6-2-4-8-16(13)18-17/h1-11H
CH$LINK: CAS 225-51-4
CH$LINK: KEGG C19337
CH$LINK: PUBCHEM CID:9180
CH$LINK: INCHIKEY JEGZRTMZYUDVBF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8825
CH$LINK: COMPTOX DTXSID9075371

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment
AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME N/A min
AC$CHROMATOGRAPHY: SOLVENT A methanol
AC$CHROMATOGRAPHY: SOLVENT B N/A

MS$FOCUSED_ION: BASE_PEAK 230.0964
MS$FOCUSED_ION: PRECURSOR_M/Z 230.0964
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.5.2.3

PK$SPLASH: splash10-001i-0090000000-f693d2316500ebb8116d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  202.0777 C16H10+ 1 202.0777 -0.21
  229.0879 C17H11N+ 1 229.0886 -2.97
  230.0964 C17H12N+ 1 230.0964 -0.16
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  202.0777 80314.7 1
  229.0879 71095.4 1
  230.0964 51867113.6 999
//