MassBank Record: MSBNK-HBM4EU-HB002748
ACCESSION: MSBNK-HBM4EU-HB002748
RECORD_TITLE: Phentermine; ESI-QTOF; MS2; CE: 50eV; R=15000; [M+H]+
DATE: 2020.02.20
AUTHORS: Herbert Oberacher, Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
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)
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: TripleTOF 5600+SCIEX
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$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 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: FLOW_RATE 20 uL/min
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile
MS$FOCUSED_ION: PRECURSOR_M/Z 150.1278
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-9000000000-6f32b8f6ced61813cb03
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
50.0177 35 3
51.0254 88 7
53.0408 7.6 1
55.0563 32 3
58.0669 12.5 1
63.0245 120.3 10
65.0405 4038.9 339
77.0394 263.4 22
79.0549 73.7 6
91.0548 11901.8 999
115.0538 130 11
//