ACCESSION: MSBNK-Eawag-EA285207
RECORD_TITLE: Amisulpride; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2852

CH$NAME: Amisulpride
CH$NAME: 4-amino-5-esyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₇N₃O₄S
CH$EXACT_MASS: 369.1722
CH$SMILES: CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
CH$IUPAC: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
CH$LINK: CAS 71675-85-9
CH$LINK: KEGG D07310
CH$LINK: PUBCHEM CID:2159
CH$LINK: INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2074
CH$LINK: COMPTOX DTXSID5042613

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 7500
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 3.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 370.1806
MS$FOCUSED_ION: PRECURSOR_M/Z 370.1795
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 1.3.1

PK$SPLASH: splash10-0002-1900000000-15fd75a1097964a2b372
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0339 C3H4N+ 1 54.0338 0.64
  58.0651 C3H8N+ 1 58.0651 -0.79
  66.0338 C4H4N+ 1 66.0338 -0.24
  66.0464 C5H6+ 1 66.0464 0.43
  67.0418 C4H5N+ 1 67.0417 1.93
  78.0336 C5H4N+ 1 78.0338 -3.4
  82.995 C4H3S+ 1 82.995 -0.09
  84.0808 C5H10N+ 1 84.0808 0.53
  85.0106 C4H5S+ 1 85.0106 -0.91
  91.0416 C6H5N+ 1 91.0417 -0.56
  92.0495 C6H6N+ 1 92.0495 0.81
  93.0572 C6H7N+ 1 93.0573 -1.51
  94.0289 C5H4NO+ 1 94.0287 2.13
  94.0413 C6H6O+ 1 94.0413 -0.6
  95.0362 C5H5NO+ 1 95.0366 -3.63
  96.0446 C5H6NO+ 1 96.0444 1.66
  97.0523 C5H7NO+ 1 97.0522 1.18
  98.0965 C6H12N+ 1 98.0964 0.35
  107.0127 C6H3O2+ 1 107.0128 -0.24
  107.0366 C6H5NO+ 1 107.0366 -0.14
  107.9903 C5H2NS+ 1 107.9902 0.68
  108.0444 C6H6NO+ 1 108.0444 -0.19
  110.0058 C5H4NS+ 1 110.0059 -0.42
  112.0212 C5H6NS+ 1 112.0215 -3.54
  112.1121 C7H14N+ 1 112.1121 0.04
  113.0054 C5H5OS+ 1 113.0056 -0.99
  120.0443 C7H6NO+ 1 120.0444 -0.83
  121.0523 C7H7NO+ 1 121.0522 0.29
  122.006 C6H4NS+ 1 122.0059 0.85
  122.0362 C7H6O2+ 1 122.0362 -0.01
  124.0392 C6H6NO2+ 1 124.0393 -0.76
  124.9932 C5H3NOS+ 1 124.993 2.03
  132.008 C7H2NO2+ 1 132.008 0.27
  136.0386 C7H6NO2+ 1 136.0393 -4.96
  138.0007 C6H4NOS+ 1 138.0008 -0.81
  138.0187 C6H4NO3+ 1 138.0186 0.8
  140.0166 C6H6NOS+ 1 140.0165 1.06
  147.0314 C8H5NO2+ 2 147.0315 -0.27
  149.0471 H11N3O4S+ 2 149.0465 4.44
  150.001 C7H4NOS+ 1 150.0008 1.39
  150.0553 C8H8NO2+ 1 150.055 2.57
  152.0335 C7H6NO3+ 1 152.0342 -4.73
  163.0269 C8H5NO3+ 1 163.0264 3.41
  168.0114 C7H6NO2S+ 1 168.0114 0.44
  177.9957 C8H4NO2S+ 1 177.9957 -0.37
  196.0063 C8H6NO3S+ 2 196.0063 0.05
  199.0296 C8H9NO3S+ 2 199.0298 -0.93
  242.0486 C10H12NO4S+ 2 242.0482 1.63
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  54.0339 16629.7 13
  58.0651 21770.3 17
  66.0338 17336.4 13
  66.0464 181528.5 144
  67.0418 16115.8 12
  78.0336 16295.3 12
  82.995 25456.6 20
  84.0808 166622.8 132
  85.0106 29710.9 23
  91.0416 21586 17
  92.0495 39479.6 31
  93.0572 66711.5 52
  94.0289 20130.9 15
  94.0413 27532.2 21
  95.0362 27413.6 21
  96.0446 48646.2 38
  97.0523 17500.9 13
  98.0965 35099.3 27
  107.0127 47659.2 37
  107.0366 29782.3 23
  107.9903 42374.5 33
  108.0444 67768.5 53
  110.0058 91738.2 72
  112.0212 15590.6 12
  112.1121 310401.2 246
  113.0054 24256.3 19
  120.0443 58309.1 46
  121.0523 101619.6 80
  122.006 18798 14
  122.0362 141139.3 111
  124.0392 50576.4 40
  124.9932 25288.1 20
  132.008 168453.3 133
  136.0386 29552.2 23
  138.0007 27850.3 22
  138.0187 67888.2 53
  140.0166 158678.1 125
  147.0314 316860.2 251
  149.0471 623839.1 494
  150.001 37327 29
  150.0553 55519.9 44
  152.0335 35517.4 28
  163.0269 18501.8 14
  168.0114 485153.1 384
  177.9957 185018.3 146
  196.0063 1259035 999
  199.0296 15171.3 12
  242.0486 96948.9 76
//