ACCESSION: MSBNK-Eawag-EQ302704
RECORD_TITLE: Sulpiride; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 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-4940000000-dcee56e4387108740566
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 1.15
58.0652 C3H8N+ 1 58.0651 0.59
65.0386 C5H5+ 1 65.0386 0.67
67.0542 C5H7+ 1 67.0542 -0.1
69.0699 C5H9+ 1 69.0699 0.05
70.0651 C4H8N+ 1 70.0651 0.06
82.0652 C5H8N+ 1 82.0651 0.66
84.0807 C5H10N+ 1 84.0808 -0.31
95.0491 C6H7O+ 1 95.0491 -0.01
97.0884 C6H11N+ 1 97.0886 -1.86
98.0964 C6H12N+ 1 98.0964 -0.16
108.0444 C6H6NO+ 1 108.0444 0
110.0964 C7H12N+ 1 110.0964 0.04
112.112 C7H14N+ 1 112.1121 -0.23
127.123 C7H15N2+ 1 127.123 0.51
134.036 C8H6O2+ 2 134.0362 -1.87
138.9848 C6H3O2S+ 1 138.9848 -0.19
174.0217 C6H8NO3S+ 2 174.0219 -1.5
184.0174 C6H6N3O2S+ 2 184.0175 -0.78
199.0061 C8H7O4S+ 2 199.006 0.97
214.0168 C14H2N2O+ 2 214.0162 2.88
231.0434 C8H11N2O4S+ 2 231.0434 -0.1
297.0901 C13H17N2O4S+ 1 297.0904 -0.69
342.1483 C15H24N3O4S+ 1 342.1482 0.25
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
56.0495 171370.4 2
58.0652 7908230.9 132
65.0386 68754.9 1
67.0542 572127.5 9
69.0699 310846.7 5
70.0651 359864.7 6
82.0652 293394.1 4
84.0807 11836748.6 198
95.0491 79055.5 1
97.0884 132461.1 2
98.0964 7514569.1 126
108.0444 80028.9 1
110.0964 877855.8 14
112.112 59513426.6 999
127.123 62335.5 1
134.036 221102.8 3
138.9848 75013 1
174.0217 68828.6 1
184.0174 291489.3 4
199.0061 71906.5 1
214.0168 32527180.6 546
231.0434 160292.4 2
297.0901 73706 1
342.1483 1170219.6 19
//
