ACCESSION: MSBNK-HBM4EU-HB002795
RECORD_TITLE: Phentermine; LC-ESI-QFT; MS2; CE: CE75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY CE75
AC$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$SPLASH: splash10-0wmi-9000000000-2b10b9e0f8dfb549290f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0156 C4H2+ 1 50.0151 10.46
  51.0235 C4H3+ 1 51.0229 10.57
  53.0392 C4H5+ 1 53.0386 11.04
  58.0658 C3H8N+ 1 58.0651 11.26
  61.0075 C5H+ 1 61.0073 3.5
  62.0153 C5H2+ 1 62.0151 2.79
  63.0234 C5H3+ 1 63.0229 7.69
  65.0387 C5H5+ 1 65.0386 2.18
  91.0543 C7H7+ 1 91.0542 1.19
  97.0076 C8H+ 1 97.0073 3.66
  115.0538 C9H7+ 1 115.0542 -3.79
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  50.0156 35197 672
  51.0235 34670.1 662
  53.0392 3083.3 58
  58.0658 2983.2 56
  61.0075 5090.3 97
  62.0153 22346.5 426
  63.0234 26978.4 515
  65.0387 52318.7 999
  91.0543 7910.9 151
  97.0076 4462.4 85
  115.0538 2996 57
//