MassBank Record: SM849001



 Promethazin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM849001
RECORD_TITLE: Promethazin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8490

CH$NAME: Promethazin CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H20N2S CH$EXACT_MASS: 284.13472 CH$SMILES: CC(CN1C2=C(SC3=C1C=CC=C3)C=CC=C2)N(C)C CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 CH$LINK: CAS 60-87-7 CH$LINK: CHEBI 8461 CH$LINK: KEGG C07404 CH$LINK: PUBCHEM CID:4927 CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4758
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.328 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 285.1417 MS$FOCUSED_ION: PRECURSOR_M/Z 285.142 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-000i-9220000000-9d761be1437f10dcc94b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0496 C3H6N+ 1 56.0495 2.91 58.0653 C3H8N+ 1 58.0651 2.69 70.0651 C4H8N+ 1 70.0651 0.29 71.073 C4H9N+ 1 71.073 0.69 84.0808 C5H10N+ 1 84.0808 0.12 86.0964 C5H12N+ 1 86.0964 -0.06 105.0698 C8H9+ 1 105.0699 -0.75 136.0216 C7H6NS+ 1 136.0215 0.61 162.0372 C9H8NS+ 1 162.0372 -0.04 198.0372 C12H8NS+ 1 198.0372 0.07 206.0964 C15H12N+ 1 206.0964 0.1 207.1042 C15H13N+ 1 207.1043 -0.32 225.0607 C14H11NS+ 1 225.0607 0.04 240.0841 C15H14NS+ 1 240.0841 -0.13 285.142 C17H21N2S+ 1 285.142 0.12 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 56.0496 1513295 8 58.0653 968774.4 5 70.0651 418964.5 2 71.073 10065790 57 84.0808 1637501 9 86.0964 174112880 999 105.0698 686185.2 3 136.0216 234079.3 1 162.0372 1602816.4 9 198.0372 39777344 228 206.0964 250654.4 1 207.1042 721512.4 4 225.0607 1132441.9 6 240.0841 12843676 73 285.142 47580212 272 //