ACCESSION: MSBNK-HBM4EU-HB002591
RECORD_TITLE: Phentermine; LC-ESI-QTOF; MS2; CE: 15 eV; R=3600; [M+H]+
DATE: 2020.02.20
AUTHORS: Noelia Caballero-Casero, Adrian Covaci, Toxicological Center, University of Antwerp, Wilrijk, Belgium
LICENSE: CC0
COPYRIGHT: Copyright (c) by Toxicological Center, University of Antwerp, Wilrijk, Belgium
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: Flow Injection

CH$NAME: Phentermine
CH$NAME: 2-Methyl-1-phenylpropan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₅N
CH$EXACT_MASS: 149.1204
CH$SMILES: CC(C)(N)CC1=CC=CC=C1
CH$IUPAC: InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3
CH$LINK: CAS 0122-09-08
CH$LINK: COMPTOX DTXSID9023461
CH$LINK: INCHIKEY DHHVAGZRUROJKS-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4771

AC$INSTRUMENT: 6652 QTOF Agilent
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 3600
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 150.1278
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9000000000-e8c7dc7c24cc9421736c
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.0219 3403.4 20
  55.0531 4136.9 24
  58.0632 2687.6 15
  62.0146 2410 14
  63.0241 3768.7 22
  65.037 63776.4 367
  66.0392 4926.3 28
  68.0464 340.8 2
  70.0634 2827.8 16
  77.0415 5441.7 31
  79.0509 3398.7 20
  88.0728 3217.9 19
  91.0516 173695.4 999
  92.0547 1945 11
  94.062 1759.2 10
  103.0518 2102.6 12
  105.0663 11258.4 65
  133.0962 6951.3 40
  150.1278 285.6 2
//