ACCESSION: MSBNK-ACES_SU-AS000002
RECORD_TITLE: 2-Nitrophenol; LC-ESI-QFT; MS2; CE:40; R=30000; [M-H]-
DATE: 2020.05.07
AUTHORS: ACESx, Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: 2-Nitrophenol
CH$NAME: Mononitrophenol
CH$COMPOUND_CLASS: Benzene Derivatives; Phenols; Nitrophenols
CH$FORMULA: C₆H₅NO₃
CH$EXACT_MASS: 139.0269
CH$SMILES: Oc1ccccc1[N+]([O-])=O
CH$IUPAC: InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH C18, 3.0 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0-15 min, 5/95 at 15.1-24 min, 95/5 at 24.1-28 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.4mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.453540
AC$CHROMATOGRAPHY: UOA_RTI 316.4278809
AC$CHROMATOGRAPHY: SOLVENT A 10 mM ammonium acetate in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH

MS$FOCUSED_ION: BASE_PEAK 108.02158
MS$FOCUSED_ION: PRECURSOR_M/Z 138.4893
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0a5i-4900000000-78176847964b268f585b
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  59.00502 3032768 105
  59.01377 3016134 104
  65.00318 194238 7
  68.99598 153373 5
  80.02704 18971918 655
  81.0301 1005640 35
  91.01885 2309474 80
  92.02216 289352 10
  92.02689 289352 10
  108.02158 28915464 999
  109.02525 1920181 66
  138.02025 23245180 803
//