ACCESSION: MSBNK-HBM4EU-HB002793
RECORD_TITLE: Phentermine; LC-ESI-QFT; MS2; CE: CE45; R=17500; [M+H]+
DATE: 2019.09.23
AUTHORS: Kondic T, Singh R, Elapavalore A, Krier J, Mohammed Taha H, Narayanan M, Schymanski E
LICENSE: CC0
COPYRIGHT: Copyright (c) by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 standard compound
COMMENT: INTERNAL_ID 7
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 122-09-8
CH$LINK: CHEBI 8080
CH$LINK: KEGG C07438
CH$LINK: PUBCHEM CID:4771
CH$LINK: INCHIKEY DHHVAGZRUROJKS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4607

AC$INSTRUMENT: Q Exactive Thermo Fisher Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY CE45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH C18 1.7 um, 2.1 x 150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 2 min, 0/100 at 15 min, 0/100 at 20 min, 90/10 at 21 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.505 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 223.0628
MS$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 2.11.3.1

PK$SPLASH: splash10-014l-9000000000-c37d82feee45edfb0537
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0156 C4H2+ 1 50.0151 9.38
  51.0233 C4H3+ 1 51.0229 6.53
  53.0392 C4H5+ 1 53.0386 11.03
  63.0232 C5H3+ 1 63.0229 4.15
  65.039 C5H5+ 1 65.0386 6.48
  77.0386 C6H5+ 1 77.0386 0.51
  79.0543 C6H7+ 1 79.0542 0.37
  91.0541 C7H7+ 1 91.0542 -1.62
  97.0073 C8H+ 1 97.0073 0.42
  105.0704 C8H9+ 1 105.0699 4.7
  115.055 C9H7+ 1 115.0542 6.37
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  50.0156 4344.5 16
  51.0233 11477.4 43
  53.0392 4069.7 15
  63.0232 17296.3 65
  65.039 263497 999
  77.0386 3160.5 11
  79.0543 3977.5 15
  91.0541 248075.6 940
  97.0073 11431.5 43
  105.0704 2503.7 9
  115.055 2670.9 10
//