ACCESSION: MSBNK-Eawag-EQ335305
RECORD_TITLE: Risperidone; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-0006-2900000000-530259828e362c7f2a3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.17
54.0338 C3H4N+ 1 54.0338 -0.29
55.0542 C4H7+ 1 55.0542 -0.48
65.0385 FH4N3+ 2 65.0384 2.36
67.0178 C4H3O+ 1 67.0178 -0.02
67.0417 C4H5N+ 1 67.0417 0.14
67.0542 C5H7+ 2 67.0542 -0.25
68.0495 C4H6N+ 1 68.0495 -0.23
69.0335 C4H5O+ 1 69.0335 -0.45
79.0541 C6H7+ 2 79.0542 -1.22
80.0494 C5H6N+ 2 80.0495 -0.69
82.0651 C5H8N+ 2 82.0651 -0.43
92.0495 C6H6N+ 2 92.0495 0.26
94.0651 C6H8N+ 2 94.0651 -0.38
98.0964 C6H12N+ 2 98.0964 -0.16
99.0916 C5H11N2+ 1 99.0917 -0.55
106.0651 C7H8N+ 2 106.0651 0.14
107.0729 C7H9N+ 2 107.073 -0.19
108.0444 C6H6NO+ 2 108.0444 -0.28
108.0808 C7H10N+ 2 108.0808 0.04
110.06 C6H8NO+ 2 110.06 -0.09
119.0605 C7H7N2+ 1 119.0604 0.97
120.0807 C8H10N+ 2 120.0808 -0.21
121.0759 C7H9N2+ 1 121.076 -0.95
122.084 C7H10N2+ 1 122.0838 0.82
122.0964 C8H12N+ 2 122.0964 0.03
123.0678 C7H9NO+ 2 123.0679 -0.69
123.0916 C7H11N2+ 1 123.0917 -0.61
124.0758 C7H10NO+ 2 124.0757 0.56
125.0709 C6H9N2O+ 1 125.0709 0.09
132.0809 C9H10N+ 2 132.0808 0.71
133.0886 C9H11N+ 2 133.0886 -0.16
135.0918 C8H11N2+ 1 135.0917 0.7
146.0966 C10H12N+ 2 146.0964 1.4
148.112 C10H14N+ 2 148.1121 -0.44
149.0707 C8H9N2O+ 1 149.0709 -1.67
150.0788 C8H10N2O+ 1 150.0788 0.04
161.0711 C9H9N2O+ 1 161.0709 0.87
163.0865 C9H11N2O+ 1 163.0866 -0.3
163.1229 C10H15N2+ 1 163.123 -0.46
167.0816 C8H11N2O2+ 1 167.0815 0.75
173.1072 C11H13N2+ 1 173.1073 -0.89
176.0948 C10H12N2O+ 2 176.0944 2.42
191.1178 C11H15N2O+ 1 191.1179 -0.57
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
53.0022 1003214.2 2
54.0338 526356.4 1
55.0542 13277445 27
65.0385 5134976.5 10
67.0178 1704735.8 3
67.0417 1470273.9 3
67.0542 14091218 29
68.0495 21488998 45
69.0335 87293280 183
79.0541 499889.9 1
80.0494 1717934.6 3
82.0651 73974000 155
92.0495 488510.2 1
94.0651 741724.3 1
98.0964 894860.7 1
99.0916 1088405.6 2
106.0651 2019367.9 4
107.0729 7738041.5 16
108.0444 855701.1 1
108.0808 595318.4 1
110.06 121285776 254
119.0605 485877.1 1
120.0807 1974235.8 4
121.0759 1259402.2 2
122.084 824606.5 1
122.0964 547681.2 1
123.0678 492359.8 1
123.0916 2840020.5 5
124.0758 2722473.5 5
125.0709 5808784 12
132.0809 1141115.8 2
133.0886 1296755.2 2
135.0918 570908.7 1
146.0966 691958.9 1
148.112 9721852 20
149.0707 1091056.2 2
150.0788 13644782 28
161.0711 660730.6 1
163.0865 16211770 34
163.1229 15471283 32
167.0816 1197579.2 2
173.1072 666958.1 1
176.0948 829798.3 1
191.1178 475826080 999
//
