ACCESSION: MSBNK-Eawag-EA282213
RECORD_TITLE: Amphetamine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2822

CH$NAME: Amphetamine
CH$NAME: Amfetamine
CH$NAME: (1-methyl-2-phenyl-ethyl)amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₃N
CH$EXACT_MASS: 135.1048
CH$SMILES: c1(ccccc1)CC(N)C
CH$IUPAC: InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
CH$LINK: CAS 300-62-9
CH$LINK: CHEBI 2679
CH$LINK: KEGG D07445
CH$LINK: PUBCHEM CID:3007
CH$LINK: INCHIKEY KWTSXDURSIMDCE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13852819
CH$LINK: COMPTOX DTXSID4022600

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 136.112
MS$FOCUSED_ION: PRECURSOR_M/Z 136.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0006-9000000000-e84756122a0b431eee74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.51
  79.0542 C6H7+ 1 79.0542 -0.84
  89.0388 C7H5+ 1 89.0386 2.06
  91.0543 C7H7+ 1 91.0542 1.35
  119.0861 C9H11+ 1 119.0855 4.98
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  65.0386 52765.9 6
  79.0542 8767.6 1
  89.0388 11750.4 1
  91.0543 7599592.2 999
  119.0861 23157.9 3
//