ACCESSION: MSBNK-BAFG-CSL23111027053
RECORD_TITLE: Tetrahydroharman-3-carboxylic acid; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-00kf-0900000000-7fe85200c3768acf5e51
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  74.0226 3.5 15
  77.0379 8.7 38
  89.0375 3.7 16
  90.0456 3.3 14
  91.0534 16.9 74
  102.046 3.1 13
  103.0532 7.8 34
  115.0534 44.8 196
  116.0606 13.8 60
  117.0565 35.3 154
  118.064 18.7 82
  127.0527 8.3 36
  128.0491 25.6 112
  129.0692 12 52
  130.0646 51.2 224
  141.0686 6.2 27
  142.0636 20.4 89
  143.0724 227.8 999
  144.0808 4.8 21
  154.0646 23.5 103
  155.0585 2.3 10
  155.0702 2.5 10
  156.0794 41.3 181
  157.0875 11.4 49
  158.0954 22.2 97
  166.0632 3.4 14
  167.0725 55.8 244
  168.0797 41.8 183
//