ACCESSION: MSBNK-HBM4EU-HB002794
RECORD_TITLE: Phentermine; LC-ESI-QFT; MS2; CE: CE60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY CE60
AC$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$SPLASH: splash10-014i-9000000000-2ee6ba63f942e329e01b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0156 C4H2+ 1 50.0151 10
  51.0235 C4H3+ 1 51.0229 10.67
  53.0392 C4H5+ 1 53.0386 11.01
  58.0654 C3H8N+ 1 58.0651 4.01
  62.0153 C5H2+ 1 62.0151 3.89
  63.0233 C5H3+ 1 63.0229 6.71
  65.0387 C5H5+ 1 65.0386 2.08
  77.0386 C6H5+ 1 77.0386 0.5
  91.0543 C7H7+ 1 91.0542 1.13
  97.0076 C8H+ 1 97.0073 3.63
  115.0538 C9H7+ 1 115.0542 -3.82
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  50.0156 22714.8 93
  51.0235 41316.7 169
  53.0392 4862.6 19
  58.0654 3640.6 14
  62.0153 12613.7 51
  63.0233 42346.6 173
  65.0387 243589.1 999
  77.0386 3375.5 13
  91.0543 68918.6 282
  97.0076 7420.3 30
  115.0538 4131.1 16
//