ACCESSION: MSBNK-ACES_SU-AS000005
RECORD_TITLE: 5-Nitrosalicylic acid; 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$NAME: 5-Nitrosalicylic acid
CH$NAME: 2-hydroxy-5-nitrobenzoic acid
CH$COMPOUND_CLASS: Nitrobenzoic Acids; Phenols; Hydroxybenzoic acid
CH$FORMULA: C₇H₅NO₅
CH$EXACT_MASS: 183.0168
CH$SMILES: C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)O
CH$IUPAC: InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)

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 9.040550
AC$CHROMATOGRAPHY: UOA_RTI 102.8128739
AC$CHROMATOGRAPHY: SOLVENT A 10 mM ammonium acetate in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH

MS$FOCUSED_ION: BASE_PEAK 138.02016
MS$FOCUSED_ION: PRECURSOR_M/Z 182.0094
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-000i-0900000000-cf0c96eb995f4f371c7d
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  59.96715 1 1
  92.02689 239384 2
  95.01385 18746 1
  108.02213 72494000 494
  109.02513 4612332 31
  110.02621 154944 1
  136.01691 57953 1
  136.9369 248013 2
  138.00975 72719688 495
  138.02016 146614832 999
  139.02034 10069902 69
  139.02298 10069987 69
  140.02376 799068 5
  141.02774 20213 1
  164.53304 8504 1
  182.00996 3833775 26
//