ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER
4758
CH$LINK: COMPTOX
DTXSID7023518
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//
