ACCESSION: MSBNK-Athens_Univ-AU156006
RECORD_TITLE: Methamphetamine; LC-ESI-QTOF; MS2; CE: RAMP 16.2-24.3 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1560

CH$NAME: Methamphetamine
CH$NAME: DL-Methamphetamine
CH$NAME: N-methyl-1-phenylpropan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₅N
CH$EXACT_MASS: 149.1204495
CH$SMILES: CC(Cc1ccccc1)NC
CH$IUPAC: InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
CH$LINK: CAS 537-46-2
CH$LINK: PUBCHEM CID:1206
CH$LINK: INCHIKEY MYWUZJCMWCOHBA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1169
CH$LINK: COMPTOX DTXSID3043861

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 16.2-24.3 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.346 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 150.1284
MS$FOCUSED_ION: PRECURSOR_M/Z 150.1277
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0006-9100000000-3ac22cd67c3a785570b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0644 C3H8N+ 1 58.0651 -12.42
  65.0378 C5H5+ 1 65.0386 -12.58
  91.055 C7H7+ 1 91.0542 8.65
  92.0577 C6[13]CH7+ 1 92.0581 -4.31
  119.0863 C9H11+ 1 119.0855 6.78
  120.0895 C8[13]CH11+ 1 120.0894 0.82
  150.1276 C10H16N+ 1 150.1277 -0.79
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  58.0644 8308 7
  65.0378 7332 6
  91.055 1142648 999
  92.0577 135404 118
  119.0863 92756 81
  120.0895 8612 7
  150.1276 46828 40
//