ACCESSION: MSBNK-BAFG-CSL23111027061
RECORD_TITLE: Tetrahydroharman-3-carboxylic acid; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Tetrahydroharman-3-carboxylic acid
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₃H₁₄N₂O₂
CH$EXACT_MASS: 230.1055
CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2
CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17)
CH$LINK: CAS 5470-37-1
CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.62 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 231.1128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0wbi-9000000000-362cc8c874ed306d0ff3
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  37.0068 2.3 135
  38.0147 2.1 123
  39.023 6.7 393
  49.0064 1.3 76
  50.0144 8.9 523
  51.0225 17 999
  59.998 1 58
  61.0056 3.8 223
  62.015 7.8 458
  63.0222 12.9 758
  64.0309 0.4 23
  65.038 2 117
  73.0067 1 58
  74.0144 13.4 787
  75.022 8.4 493
  76.0295 1.3 76
  77.0372 5.4 317
  78.0439 0.6 35
  85.005 0.5 29
  86.0132 1.7 99
  87.0217 1.3 76
  88.0294 0.6 35
  89.0383 12.6 740
  98.0133 0.9 52
  102.0441 1.2 70
  113.0372 2.3 135
  114.0432 0.5 29
  115.0524 2.8 164
  126.043 0.6 35
  127.0528 1.1 64
  139.0513 0.7 41
  140.0485 0.7 41
  154.0629 0.4 23
//