ACCESSION: MSBNK-Eawag-EQ335304
RECORD_TITLE: Risperidone; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3353
CH$NAME: Risperidone
CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H27FN4O2
CH$EXACT_MASS: 410.21180
CH$SMILES: CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F
CH$IUPAC: InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
CH$LINK: CAS
106266-06-2
CH$LINK: CHEBI
8871
CH$LINK: PUBCHEM
CID:5073
CH$LINK: INCHIKEY
RAPZEAPATHNIPO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4895
CH$LINK: COMPTOX
DTXSID8045193
AC$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 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 411.2187
MS$FOCUSED_ION: PRECURSOR_M/Z 411.2191
MS$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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0006-0900000000-3160d58bf1d154a8d21c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -4.3
65.0384 FH4N3+ 2 65.0384 0.51
67.0542 C5H7+ 2 67.0542 -0.55
68.0494 C4H6N+ 1 68.0495 -0.67
69.0335 C4H5O+ 1 69.0335 -0.45
82.0651 C5H8N+ 2 82.0651 -0.8
98.0963 C6H12N+ 2 98.0964 -0.87
107.0729 C7H9N+ 2 107.073 -0.1
110.06 C6H8NO+ 2 110.06 -0.18
120.0808 C8H10N+ 2 120.0808 0.2
123.0914 C7H11N2+ 1 123.0917 -1.99
124.0757 C7H10NO+ 2 124.0757 -0.08
125.0709 C6H9N2O+ 1 125.0709 -0.15
148.112 C5H13FN4+ 2 148.1119 0.5
150.0789 C8H10N2O+ 1 150.0788 0.64
163.0865 C9H11N2O+ 1 163.0866 -0.24
163.1228 C10H15N2+ 1 163.123 -0.77
191.1177 C11H15N2O+ 1 191.1179 -0.89
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
55.054 2968086.8 3
65.0384 1130113.8 1
67.0542 5164930 5
68.0494 4797120 5
69.0335 28845346 31
82.0651 25619526 28
98.0963 1210579.9 1
107.0729 3038824.2 3
110.06 66272124 72
120.0808 1144703.9 1
123.0914 1596088.4 1
124.0757 1262178.5 1
125.0709 1731532.6 1
148.112 7877118.5 8
150.0789 3601012.2 3
163.0865 9332735 10
163.1228 11646955 12
191.1177 913531776 999
//
