ACCESSION: MSBNK-BAFG-CSL23111027060
RECORD_TITLE: Tetrahydroharman-3-carboxylic acid; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0wbi-9100000000-1ddcd6b5192f37dec86f
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  37.007 1.2 67
  38.014 1.1 62
  39.0226 5.7 321
  49.0067 0.7 39
  50.0151 9.8 553
  51.0226 13.9 784
  59.9969 0.6 33
  61.0057 3.6 203
  62.0139 4.6 259
  63.0222 13.5 761
  64.0298 0.6 33
  65.0377 2.8 158
  73.0063 1.7 95
  74.0144 13.4 756
  75.0221 10.9 615
  76.0293 2.1 118
  77.0373 11.6 654
  78.0452 0.5 28
  85.0057 0.5 28
  86.0132 1.4 79
  87.0204 1.2 67
  88.0295 0.6 33
  89.0375 17.7 999
  90.0443 0.7 39
  91.0519 0.5 28
  98.0142 1.1 62
  101.0369 1.7 95
  102.0455 2.6 146
  113.0378 2.5 141
  114.0431 0.6 33
  115.0525 4.1 231
  116.0485 0.7 39
  126.0439 1.2 67
  127.054 1 56
  128.0481 0.6 33
  128.0605 1.3 73
  129.0423 0.4 22
  139.0526 1.3 73
  140.0468 1.9 107
//