ACCESSION: MSBNK-Eawag-EQ302706
RECORD_TITLE: Sulpiride; 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 3027
CH$NAME: Sulpiride
CH$NAME: Sulpirid
CH$NAME: N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxy-5-sulfamoylbenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H23N3O4S
CH$EXACT_MASS: 341.14093
CH$SMILES: CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC
CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
CH$LINK: CAS
15676-16-1
CH$LINK: KEGG
D01226
CH$LINK: PUBCHEM
CID:5355
CH$LINK: INCHIKEY
BGRJTUBHPOOWDU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5162
CH$LINK: COMPTOX
DTXSID1042574
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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 1.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 342.1483
MS$FOCUSED_ION: PRECURSOR_M/Z 342.1482
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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: splash10-03e9-9620000000-c3bb475e828d5f8c88aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.61
56.0495 C3H6N+ 1 56.0495 1.15
58.0652 C3H8N+ 1 58.0651 0.76
63.9852 H2NOS+ 1 63.9852 0.3
65.0386 C5H5+ 1 65.0386 0.21
67.0542 C5H7+ 1 67.0542 0.05
68.0494 C4H6N+ 1 68.0495 -0.67
69.0699 C5H9+ 1 69.0699 0.48
70.0651 C4H8N+ 1 70.0651 -0.51
71.0729 C4H9N+ 1 71.073 -0.85
75.0229 C6H3+ 1 75.0229 -0.09
76.0308 C6H4+ 1 76.0308 0.64
77.0386 C6H5+ 1 77.0386 -0.35
78.0464 C6H6+ 1 78.0464 -0.15
79.0416 C5H5N+ 1 79.0417 -0.64
79.0542 C6H7+ 1 79.0542 0.3
80.0495 C5H6N+ 1 80.0495 0.05
81.0335 C5H5O+ 1 81.0335 -0.14
82.0651 C5H8N+ 1 82.0651 0.05
83.073 C5H9N+ 1 83.073 0.59
84.0808 C5H10N+ 1 84.0808 -0.19
92.0494 C6H6N+ 1 92.0495 -0.5
94.0651 C6H8N+ 1 94.0651 -0.27
95.0491 C6H7O+ 1 95.0491 -0.33
96.0808 C6H10N+ 1 96.0808 0.36
97.0885 C6H11N+ 1 97.0886 -0.63
98.0964 C6H12N+ 1 98.0964 -0.06
105.0335 C7H5O+ 1 105.0335 -0.2
106.0412 C7H6O+ 1 106.0413 -0.81
107.0128 C6H3O2+ 1 107.0128 0.32
107.0365 C6H5NO+ 1 107.0366 -0.24
107.0492 C7H7O+ 1 107.0491 0.64
108.0444 C6H6NO+ 1 108.0444 -0.09
109.0284 C6H5O2+ 1 109.0284 0.22
110.0058 C5H4NS+ 1 110.0059 -0.88
110.0964 C7H12N+ 1 110.0964 -0.05
112.1121 C7H14N+ 1 112.1121 -0.14
120.0443 C7H6NO+ 1 120.0444 -1.17
122.06 C7H8NO+ 1 122.06 -0.41
123.0076 C6H3O3+ 1 123.0077 -0.9
124.0519 C7H8O2+ 1 124.0519 0.23
133.0284 C8H5O2+ 1 133.0284 0.11
134.0362 C8H6O2+ 2 134.0362 -0.23
138.9849 C6H3O2S+ 1 138.9848 0.24
151.039 C8H7O3+ 1 151.039 0.2
154.9797 C6H3O3S+ 1 154.9797 -0.14
156.9953 C6H5O3S+ 1 156.9954 -0.58
166.0261 C8H6O4+ 1 166.0261 0.18
170.9984 C6H5NO3S+ 1 170.9985 -0.56
174.0221 C6H8NO3S+ 2 174.0219 0.74
184.0175 C6H6N3O2S+ 2 184.0175 0.03
186.0219 C7H8NO3S+ 2 186.0219 -0.11
214.0168 C14H2N2O+ 2 214.0162 3.06
217.004 C13HN2O2+ 1 217.0033 3.3
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
55.0543 248900.8 13
56.0495 801289.1 44
58.0652 5005110.7 279
63.9852 75936.5 4
65.0386 3189464 177
67.0542 1261225.7 70
68.0494 254696.1 14
69.0699 341609.9 19
70.0651 1309456.2 73
71.0729 150602.4 8
75.0229 1700041.3 94
76.0308 229116.7 12
77.0386 447155.2 24
78.0464 1113139.2 62
79.0416 491806.5 27
79.0542 244721.5 13
80.0495 225464.4 12
81.0335 158635.6 8
82.0651 1045553.3 58
82.995 184721.572 10
83.073 79942.1 4
84.0808 17906529.6 999
92.0494 562346.7 31
94.0651 263428.5 14
95.0491 1020117.5 56
96.0808 159199.4 8
97.0885 140225.7 7
98.0964 6556692.4 365
105.0335 260751.9 14
106.0412 244850.9 13
107.0128 415470.4 23
107.0365 1267486.4 70
107.0492 383999.2 21
108.0205 187827.8563 10
108.0444 2076510 115
109.0284 1400541.4 78
110.0058 57953.5 3
110.0964 1054263.7 58
112.1121 15656924.5 873
120.0443 79487.6 4
122.06 149200.4 8
123.0076 216554.9 12
124.0519 58214 3
133.0284 632713.8 35
134.0362 1496439.6 83
138.9849 1281433.7 71
151.039 1085990.2 60
154.9797 457272.7 25
156.9953 51350.1 2
166.0261 1193947.7 66
170.9984 751814.4 41
174.0221 525334.4 29
184.0175 1464281.7 81
186.0219 46616.1 2
214.0168 13074050.5 729
217.004 774230.5 43
//
