ACCESSION: MSBNK-BAFG-CSL23111027059
RECORD_TITLE: Tetrahydroharman-3-carboxylic acid; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0gy9-9300000000-7c755d3ebc30253fd244
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  37.0075 1.4 56
  38.0157 1 40
  39.0231 4.3 174
  49.0067 0.6 24
  50.0142 5.8 235
  51.0225 14.5 588
  52.0299 0.4 16
  59.9982 0.6 24
  61.0066 2.6 105
  62.014 5.8 235
  63.0226 14.4 584
  64.0292 0.7 28
  65.0374 4.3 174
  73.0068 0.8 32
  74.0141 10 406
  75.0215 9.3 377
  76.0289 2.4 97
  77.0376 16.6 674
  78.0455 1.1 44
  86.0139 1 40
  87.0209 1.7 69
  88.0294 1.3 52
  89.0378 24.6 999
  90.0446 2.6 105
  91.0527 1.1 44
  98.0137 0.7 28
  101.0369 2 81
  102.0316 0.6 24
  102.0446 3.4 138
  103.0527 0.8 32
  105.0438 0.6 24
  113.0367 2.4 97
  114.0444 1.2 48
  115.053 13.1 531
  116.0491 0.8 32
  117.0565 0.9 36
  126.0465 1.9 77
  127.0516 2.6 105
  128.0477 1 40
  128.0607 2.6 105
  129.044 0.6 24
  130.0388 0.8 32
  130.0644 0.5 20
  139.0532 3.5 142
  140.0481 3 121
  141.0554 1 40
  154.0627 0.5 20
  155.0569 0.7 28
  166.0629 0.9 36
//