ACCESSION: MSBNK-NaToxAq-NA000405
RECORD_TITLE: Gramine; LC-ESI-ITFT; MS2; CE: 125%; 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 58

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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 125 % (nominal)
AC$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 7.538 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 195.0837
MS$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$SPLASH: splash10-0f89-2900000000-892477168acec824fe77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 -0.26
  95.0493 C6H7O+ 1 95.0491 1.32
  102.0464 C8H6+ 1 102.0464 -0.08
  103.0542 C8H7+ 1 103.0542 0.01
  105.0447 C6H5N2+ 1 105.0447 0.11
  128.0495 C9H6N+ 1 128.0495 -0.11
  129.0453 C8H5N2+ 1 129.0447 4.52
  130.0651 C9H8N+ 1 130.0651 -0.14
  146.0605 C9H8NO+ 1 146.06 2.97
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  77.0386 72010.9 477
  95.0493 8311.2 55
  102.0464 6417.6 42
  103.0542 103516.8 686
  105.0447 41473.7 275
  128.0495 12059.1 79
  129.0453 1435.2 9
  130.0651 150661.8 999
  146.0605 2390.3 15
//