ACCESSION: MSBNK-UFZ-UA003605
RECORD_TITLE: 4-methyl-2-nitrophenol; APCI-ITFT; MS2; CE: 35%; R=30000; [M]-
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 36

CH$NAME: 4-methyl-2-nitrophenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₇NO₃
CH$EXACT_MASS: 153.0426
CH$SMILES: Cc1cc(c(cc1)O)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3
CH$LINK: CAS 119-33-5
CH$LINK: PUBCHEM CID:8391
CH$LINK: INCHIKEY SYDNSSSQVSOXTN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8086
CH$LINK: COMPTOX DTXSID0026961

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$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$FOCUSED_ION: BASE_PEAK 153.0431
MS$FOCUSED_ION: PRECURSOR_M/Z 153.0431
MS$FOCUSED_ION: PRECURSOR_TYPE [M]-
MS$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$SPLASH: splash10-0079-0900000000-6226789cb9fb59b48389
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0239 C6H3- 1 75.024 -2.05
  123.0451 C7H7O2- 1 123.0452 -0.51
  136.0403 C7H6NO2- 1 136.0404 -0.38
  138.0195 C6H4NO3- 1 138.0197 -0.99
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  75.0239 2086.1 144
  123.0451 14374.8 999
  136.0403 13780 957
  138.0195 5375.2 373
//