ACCESSION: MSBNK-Eawag-EQ302705
RECORD_TITLE: Sulpiride; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 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: splash10-03di-8960000000-9f1a7605079446735287
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0544 C4H7+ 1 55.0542 2.42
56.0496 C3H6N+ 1 56.0495 1.51
58.0652 C3H8N+ 1 58.0651 0.42
63.9851 H2NOS+ 1 63.9852 -0.49
65.0386 C5H5+ 1 65.0386 -0.25
67.0542 C5H7+ 1 67.0542 -0.1
68.0494 C4H6N+ 1 68.0495 -0.38
69.0698 C5H9+ 1 69.0699 -1.26
70.065 C4H8N+ 1 70.0651 -1.22
71.0729 C4H9N+ 1 71.073 -1.14
75.0228 C6H3+ 1 75.0229 -1.95
76.0309 C6H4+ 1 76.0308 2.22
77.0385 C6H5+ 1 77.0386 -0.6
78.0464 C6H6+ 1 78.0464 0.11
79.0416 C5H5N+ 1 79.0417 -1.02
79.0542 C6H7+ 1 79.0542 -0.34
80.0494 C5H6N+ 1 80.0495 -0.32
81.0335 C5H5O+ 1 81.0335 0.11
82.0651 C5H8N+ 1 82.0651 0.05
83.073 C5H9N+ 1 83.073 0.35
84.0807 C5H10N+ 1 84.0808 -0.31
92.0494 C6H6N+ 1 92.0495 -1.36
94.065 C6H8N+ 1 94.0651 -0.91
95.0491 C6H7O+ 1 95.0491 -0.33
96.0808 C6H10N+ 1 96.0808 0.56
97.0886 C6H11N+ 1 97.0886 -0.11
98.0964 C6H12N+ 1 98.0964 -0.26
105.0335 C7H5O+ 1 105.0335 -0.01
106.0412 C7H6O+ 1 106.0413 -0.81
107.0129 C6H3O2+ 1 107.0128 1.44
107.0366 C6H5NO+ 1 107.0366 0.42
107.0491 C7H7O+ 1 107.0491 -0.76
108.0444 C6H6NO+ 1 108.0444 0.09
109.0284 C6H5O2+ 1 109.0284 -0.42
110.0059 C5H4NS+ 1 110.0059 -0.15
110.0964 C7H12N+ 1 110.0964 0.04
112.112 C7H14N+ 1 112.1121 -0.32
120.0444 C7H6NO+ 1 120.0444 0.25
122.06 C7H8NO+ 1 122.06 -0.33
123.0075 C6H3O3+ 1 123.0077 -1.39
124.052 C7H8O2+ 1 124.0519 0.56
133.0284 C8H5O2+ 2 133.0284 -0.34
134.036 C8H6O2+ 2 134.0362 -2.1
138.9849 C6H3O2S+ 1 138.9848 0.46
151.039 C8H7O3+ 1 151.039 0.2
154.9796 C6H3O3S+ 1 154.9797 -1.11
156.9951 C6H5O3S+ 1 156.9954 -2.05
166.0262 C8H6O4+ 1 166.0261 1.08
170.9984 C6H5NO3S+ 1 170.9985 -0.27
174.0221 C6H8NO3S+ 2 174.0219 0.74
184.0175 C6H6N3O2S+ 2 184.0175 0.14
186.0218 C7H8NO3S+ 2 186.0219 -0.59
199.006 C8H7O4S+ 2 199.006 0.37
214.0168 C14H2N2O+ 2 214.0162 2.92
217.0036 C13HN2O2+ 1 217.0033 1.41
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
55.0544 55520.2 1
56.0496 482906.8 14
58.0652 6556300.9 193
63.9851 48963.6 1
65.0386 750230.6 22
67.0542 1138360 33
68.0494 142708 4
69.0698 431558.7 12
70.065 695538 20
71.0729 43771.3 1
75.0228 411452.2 12
76.0309 42947.4 1
77.0385 205097.9 6
78.0464 288875 8
79.0416 56398.8 1
79.0542 47603.4 1
80.0494 34782 1
81.0335 42116.1 1
82.0651 699022.5 20
83.073 135411.5 4
84.0807 17478628 517
92.0494 240151 7
94.065 198180.5 5
95.0491 496732 14
96.0808 68167.5 2
97.0886 197640.7 5
98.0964 7942087.5 234
105.0335 157011.5 4
106.0412 144765.5 4
107.0129 71963.9 2
107.0366 286831.5 8
107.0491 256519 7
108.0444 772967.5 22
109.0284 587414.3 17
110.0059 81883.7 2
110.0964 1142514.4 33
112.112 33772462.4 999
120.0444 40466.6 1
122.06 233764.6 6
123.0075 76645.1 2
124.052 36212.6 1
133.0284 302666.8 8
134.036 772183.2 22
138.9849 615983.4 18
151.039 699553.8 20
154.9796 57653.4 1
156.9951 48095.7 1
166.0262 492277.8 14
170.9984 365748.9 10
174.0221 500034.2 14
184.0175 1204165.1 35
186.0218 67034.8 1
199.006 136600.9 4
214.0168 29311454.2 867
217.0036 418432.2 12
//
