ACCESSION: MSBNK-BAFG-CSL23111027057
RECORD_TITLE: Tetrahydroharman-3-carboxylic acid; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00p0-8900000000-b6c1ff7353e5ab5e7ce0
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  38.0152 0.5 10
  39.0224 2.8 58
  50.0147 3.2 66
  51.0226 10.4 217
  61.0064 0.9 18
  62.014 2.3 48
  63.0227 9.9 206
  64.0299 0.7 14
  65.0383 8.4 175
  74.0142 4.8 100
  75.0219 10.6 221
  76.0298 2.8 58
  77.0382 35.2 735
  78.044 1.4 29
  87.0209 0.5 10
  88.03 0.9 18
  89.0375 40 835
  90.0457 10.7 223
  91.0531 5.1 106
  101.0374 6.3 131
  102.0451 6.2 129
  103.0525 4 83
  105.0429 0.8 16
  113.0367 2.7 56
  114.0457 2.3 48
  115.0535 47.8 999
  116.0489 3.3 68
  117.056 6.4 133
  126.0438 1.8 37
  127.0538 6.8 142
  128.0485 6.5 135
  128.0591 14.2 296
  129.0426 3.1 64
  129.0675 0.5 10
  130.0633 4.2 87
  139.053 9 188
  140.0475 6.8 142
  141.0562 2.5 52
  142.0634 1.8 37
  143.07 0.8 16
  153.0545 0.5 10
  154.0643 3.6 75
  155.0595 1.3 27
  156.0806 0.7 14
  166.0638 6.6 137
  167.0707 5 104
//