MassBank Record: NA000287



 Gramine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000287
RECORD_TITLE: Gramine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2019.02.28
AUTHORS: , Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 22

CH$NAME: Gramine CH$NAME: 1-(1H-indol-3-yl)-N,N-dimethylmethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H14N2 CH$EXACT_MASS: 174.1157 CH$SMILES: CN(C)CC1=CNC2=CC=CC=C12 CH$IUPAC: InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3 CH$LINK: CAS 87-52-5 CH$LINK: CHEBI 28948 CH$LINK: KEGG C08304 CH$LINK: PUBCHEM CID:6890 CH$LINK: INCHIKEY OCDGBSUVYYVKQZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6625 CH$LINK: COMPTOX DTXSID3058955
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Synergi Polar RP, 2.5 um 100x3.0 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5/0 at 0 min, 95/5/0 at 2 min, 5/95/0 at 8 min, 5/80/15 at 12 min, 5/25/70 at 19 min, 3/2/95 at 19.5 min, 3/2/95 at 22 min, 95/5/0 at 23 min, 95/5/0 at 28 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.571 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 236.074 MS$FOCUSED_ION: PRECURSOR_M/Z 175.123 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.11.0
PK$SPLASH: splash10-001i-0900000000-31fa1991d98b3c7aea11 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 130.0651 C9H8N+ 1 130.0651 0.17 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 130.0651 1292926.6 999 //

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