ACCESSION: MSBNK-Eawag-EQ335306
RECORD_TITLE: Risperidone; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-02u3-8900000000-c5ae8612478a7ea315c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.36
53.0387 C4H5+ 1 53.0386 1.57
53.9974 C2NO+ 1 53.9974 -0.56
54.0338 C3H4N+ 1 54.0338 -0.47
55.0542 C4H7+ 1 55.0542 0.06
56.0494 C3H6N+ 1 56.0495 -0.99
65.0386 FH4N3+ 2 65.0384 2.82
66.0464 C5H6+ 2 66.0464 0.13
67.0178 C4H3O+ 1 67.0178 -0.32
67.0416 C4H5N+ 1 67.0417 -0.16
67.0542 C5H7+ 2 67.0542 -0.1
68.0495 C4H6N+ 1 68.0495 -0.23
69.0335 C4H5O+ 1 69.0335 -0.45
78.0338 C5H4N+ 2 78.0338 0.06
79.0541 C6H7+ 2 79.0542 -1.1
80.0494 C5H6N+ 2 80.0495 -0.69
81.0335 C5H5O+ 2 81.0335 0.23
81.0573 C5H7N+ 2 81.0573 0.36
82.0651 C5H8N+ 2 82.0651 -0.43
83.0729 C5H9N+ 2 83.073 -1.09
91.0416 C6H5N+ 2 91.0417 -0.12
91.0542 C7H7+ 2 91.0542 0.26
92.0495 C6H6N+ 2 92.0495 -0.17
93.0336 C6H5O+ 2 93.0335 0.85
94.0651 C6H8N+ 2 94.0651 -0.17
95.0603 C5H7N2+ 1 95.0604 -0.36
95.073 C6H9N+ 2 95.073 0.83
97.0761 C5H9N2+ 1 97.076 0.47
98.0964 C6H12N+ 2 98.0964 -0.67
99.0916 C5H11N2+ 1 99.0917 -0.45
104.0494 C7H6N+ 2 104.0495 -0.25
105.07 C8H9+ 2 105.0699 1.55
106.0527 C6H6N2+ 1 106.0525 1.7
106.0651 C7H8N+ 2 106.0651 0.14
107.0604 C6H7N2+ 1 107.0604 0.14
107.0729 C7H9N+ 2 107.073 -0.19
108.0444 C6H6NO+ 2 108.0444 0
108.0808 C7H10N+ 2 108.0808 -0.15
110.06 C6H8NO+ 2 110.06 -0.09
119.0605 C7H7N2+ 1 119.0604 0.72
120.0808 C8H10N+ 2 120.0808 0.04
121.076 C7H9N2+ 1 121.076 0.13
122.084 C7H10N2+ 1 122.0838 0.82
122.0964 C8H12N+ 2 122.0964 -0.05
123.0678 C7H9NO+ 2 123.0679 -0.53
123.0916 C7H11N2+ 1 123.0917 -0.61
124.0757 C7H10NO+ 2 124.0757 0.4
125.0709 C6H9N2O+ 1 125.0709 -0.07
131.073 C9H9N+ 2 131.073 0.76
132.0682 C8H8N2+ 1 132.0682 0.23
132.0808 C9H10N+ 2 132.0808 -0.04
133.0886 C9H11N+ 2 133.0886 -0.16
135.0552 C7H7N2O+ 1 135.0553 -0.66
135.0917 C8H11N2+ 1 135.0917 0.48
137.0709 C7H9N2O+ 1 137.0709 -0.21
146.0965 C10H12N+ 2 146.0964 0.17
147.0916 C9H11N2+ 1 147.0917 -0.64
148.0998 C9H12N2+ 1 148.0995 1.89
148.112 C10H14N+ 2 148.1121 -0.31
149.0709 C8H9N2O+ 1 149.0709 0
149.1074 C9H13N2+ 1 149.1073 0.44
150.0788 C8H10N2O+ 1 150.0788 0.1
161.071 C9H9N2O+ 1 161.0709 0.19
163.0865 C9H11N2O+ 1 163.0866 -0.3
163.1229 C10H15N2+ 1 163.123 -0.34
167.0815 C8H11N2O2+ 1 167.0815 -0.14
173.1074 C11H13N2+ 1 173.1073 0.55
175.0866 C10H11N2O+ 1 175.0866 0.12
176.0942 C10H12N2O+ 1 176.0944 -1.22
189.1026 C11H13N2O+ 2 189.1022 1.64
191.1178 C11H15N2O+ 1 191.1179 -0.42
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
53.0022 2118946.8 12
53.0387 1056976.6 6
53.9974 589664.9 3
54.0338 1854985 11
55.0542 33571268 201
56.0494 341191.8 2
65.0386 10777988 64
66.0464 486805.1 2
67.0178 3332372 20
67.0416 4283850.5 25
67.0542 19193132 115
68.0495 43961852 264
69.0335 113024128 679
78.0338 649268.6 3
79.0541 1016645.8 6
80.0494 4269914.5 25
81.0335 467052.1 2
81.0573 1185176.6 7
82.0651 96120040 578
83.0729 380953.2 2
91.0416 1082223.6 6
91.0542 168998.1 1
92.0495 787242.8 4
93.0336 382437.1 2
94.0651 1950780.1 11
95.0603 649340.8 3
95.073 812613.9 4
97.0761 432237 2
98.0964 850801.3 5
99.0916 1776877.2 10
104.0494 333385.1 2
105.07 342469.3 2
106.0527 337825.2 2
106.0651 2646048.8 15
107.0604 986120.3 5
107.0729 9025466 54
108.0444 1800440.8 10
108.0808 506870.8 3
110.06 92850616 558
119.0605 785991.6 4
120.0808 1888388 11
121.076 2504541 15
122.084 1493477 8
122.0964 526475.2 3
123.0678 865054.1 5
123.0916 2279849.8 13
124.0757 2514697.2 15
125.0709 7222307 43
131.073 456852.2 2
132.0682 448858.8 2
132.0808 1991422 11
133.0886 1644946.8 9
135.0552 965063.4 5
135.0917 724685.4 4
137.0709 202629.2 1
146.0965 402042.9 2
147.0916 512277.2 3
148.0998 600139.2 3
148.112 6363258 38
149.0709 1816139.8 10
149.1074 552928.1 3
150.0788 19260066 115
161.071 1986581.9 11
163.0865 12444677 74
163.1229 9752972 58
167.0815 1138914.8 6
173.1074 736889.5 4
175.0866 546138.2 3
176.0942 647819.9 3
189.1026 193757.5 1
191.1178 166110336 999
//
