ACCESSION: MSBNK-Eawag_Additional_Specs-ET050203
RECORD_TITLE: DEP_150.1278_9.6; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
COMMENT: CONFIDENCE Identification confirmed with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 502

CH$NAME: DEP_150.1278_9.6
CH$NAME: Methamphetamine
CH$NAME: N-methyl-1-phenylpropan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₀H₁₅N
CH$EXACT_MASS: 149.1204
CH$SMILES: CNC(C)CC1=CC=CC=C1
CH$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$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 61.0285
MS$FOCUSED_ION: PRECURSOR_M/Z 150.1277
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 1.99.7

PK$SPLASH: splash10-0006-9200000000-8fdd3da42f68c75992f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0653 C3H8N+ 1 58.0651 3.69
  65.0386 C5H5+ 1 65.0386 -0.1
  91.0543 C7H7+ 1 91.0542 0.7
  119.0856 C9H11+ 1 119.0855 0.95
  150.1278 C10H16N+ 1 150.1277 0.83
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  58.0653 6359.4 2
  65.0386 10160.1 3
  91.0543 3130445.2 999
  119.0856 739517.4 235
  150.1278 158490 50
//