ACCESSION: MSBNK-Eawag-EQ282903
RECORD_TITLE: Methamphetamine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2829

CH$NAME: Methamphetamine
CH$NAME: (2S)-N-methyl-1-phenylpropan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₅N
CH$EXACT_MASS: 149.12045
CH$SMILES: c1cccc(c1)C[C@H](C)NC
CH$IUPAC: InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1
CH$LINK: CAS 537-46-2
CH$LINK: CHEBI 6809
CH$LINK: KEGG C07164
CH$LINK: PUBCHEM CID:10836
CH$LINK: INCHIKEY MYWUZJCMWCOHBA-VIFPVBQESA-N
CH$LINK: CHEMSPIDER 10379
CH$LINK: COMPTOX DTXSID8037128

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 3.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 150.1277
MS$FOCUSED_ION: PRECURSOR_M/Z 150.1277
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 1.9.6

PK$SPLASH: splash10-0006-9200000000-49618d55cba0c2470ba6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 1.11
  65.0385 C5H5+ 1 65.0386 -1.79
  91.0542 C7H7+ 1 91.0542 -0.07
  119.0855 C9H11+ 1 119.0855 -0.22
  150.1276 C10H16N+ 1 150.1277 -0.57
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  58.0652 1856850.5 2
  65.0385 1860071.2 2
  91.0542 737279687.9 999
  119.0855 163844782.3 222
  150.1276 30616433.8 41
//