ACCESSION: MSBNK-Eawag-EA282914
RECORD_TITLE: Methamphetamine; LC-ESI-ITFT; MS2; CE: 35%; 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 2829

CH$NAME: Methamphetamine
CH$NAME: (2S)-N-methyl-1-phenylpropan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₅N
CH$EXACT_MASS: 149.1204
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 150.1279
MS$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 1.3.1

PK$SPLASH: splash10-0gb9-2900000000-753b4591b9e358e01e68
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.48
  104.0619 C8H8+ 1 104.0621 -0.98
  117.0697 C9H9+ 1 117.0699 -1.25
  119.0856 C9H11+ 1 119.0855 0.45
  150.1278 C10H16N+ 1 150.1277 0.29
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  91.0543 3280323.8 479
  104.0619 7862 1
  117.0697 7393.2 1
  119.0856 6835836.6 999
  150.1278 5114588.8 747
//