ACCESSION: MSBNK-Eawag-EA285213
RECORD_TITLE: Amisulpride; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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$SPLASH: splash10-0002-1900000000-c32487a90cfd10db9961
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.1
  58.0651 C3H8N+ 1 58.0651 0.07
  66.0338 C4H4N+ 1 66.0338 0.07
  66.0464 C5H6+ 1 66.0464 0.43
  67.0417 C4H5N+ 1 67.0417 0.44
  69.0574 C4H7N+ 1 69.0573 1.58
  78.0339 C5H4N+ 1 78.0338 0.7
  82.9951 C4H3S+ 1 82.995 0.87
  84.0808 C5H10N+ 1 84.0808 0.41
  85.0107 C4H5S+ 1 85.0106 0.26
  91.0417 C6H5N+ 1 91.0417 0.65
  92.0495 C6H6N+ 1 92.0495 0.37
  93.0573 C6H7N+ 1 93.0573 0.21
  94.0287 C5H4NO+ 1 94.0287 -0.11
  94.0413 C6H6O+ 1 94.0413 0.04
  95.0366 C5H5NO+ 1 95.0366 0.79
  96.0444 C5H6NO+ 1 96.0444 0
  97.0522 C5H7NO+ 1 97.0522 0.25
  98.0965 C6H12N+ 1 98.0964 0.65
  107.0127 C6H3O2+ 1 107.0128 -0.05
  107.0366 C6H5NO+ 1 107.0366 0.33
  107.9902 C5H2NS+ 1 107.9902 -0.15
  108.0444 C6H6NO+ 1 108.0444 0.18
  110.0059 C5H4NS+ 1 110.0059 0.03
  110.0965 C7H12N+ 1 110.0964 0.22
  112.0216 C5H6NS+ 1 112.0215 0.3
  112.1121 C7H14N+ 1 112.1121 0.39
  113.0056 C5H5OS+ 1 113.0056 0.6
  120.0444 C7H6NO+ 1 120.0444 -0.09
  121.0522 C7H7NO+ 1 121.0522 0.04
  122.0059 C6H4NS+ 1 122.0059 0.19
  122.0363 C7H6O2+ 1 122.0362 0.4
  124.0393 C6H6NO2+ 1 124.0393 0.12
  124.9931 C5H3NOS+ 1 124.993 0.59
  132.008 C7H2NO2+ 1 132.008 0.34
  135.0315 C7H5NO2+ 1 135.0315 0.3
  136.0393 C7H6NO2+ 1 136.0393 -0.33
  138.0009 C6H4NOS+ 1 138.0008 0.28
  138.0186 C6H4NO3+ 1 138.0186 0.15
  140.0165 C6H6NOS+ 1 140.0165 0.21
  147.0315 C8H5NO2+ 2 147.0315 0.41
  149.0472 H11N3O4S+ 2 149.0465 4.91
  150.0008 C7H4NOS+ 1 150.0008 -0.01
  150.055 C8H8NO2+ 2 150.055 0.1
  152.0342 C7H6NO3+ 1 152.0342 -0.26
  158.0274 C6H8NO2S+ 1 158.027 2.3
  163.0264 C8H5NO3+ 1 163.0264 0.1
  168.0114 C7H6NO2S+ 1 168.0114 0.32
  177.9957 C8H4NO2S+ 1 177.9957 -0.03
  196.0064 C8H6NO3S+ 2 196.0063 0.35
  197.0142 C8H7NO3S+ 2 197.0141 0.53
  199.0299 C8H9NO3S+ 2 199.0298 0.52
  214.0168 C8H8NO4S+ 2 214.0169 -0.07
  242.0479 C10H12NO4S+ 2 242.0482 -1.26
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  54.0338 7258 10
  58.0651 11059.8 15
  66.0338 8848.2 12
  66.0464 105229.3 150
  67.0417 9891.5 14
  69.0574 3536.5 5
  78.0339 9579 13
  82.9951 8762.9 12
  84.0808 111136.6 158
  85.0107 17734.4 25
  91.0417 15268.3 21
  92.0495 18984.7 27
  93.0573 27810.3 39
  94.0287 7094.9 10
  94.0413 10446.3 14
  95.0366 14703.6 20
  96.0444 25088.8 35
  97.0522 10672.3 15
  98.0965 24840.9 35
  107.0127 18870.6 26
  107.0366 17509 24
  107.9902 38239.4 54
  108.0444 34840.8 49
  110.0059 47363.5 67
  110.0965 8471.5 12
  112.0216 12387.5 17
  112.1121 164851 235
  113.0056 9212.7 13
  120.0444 34545 49
  121.0522 58498.2 83
  122.0059 11124.4 15
  122.0363 72552.3 103
  124.0393 37381.9 53
  124.9931 17331.2 24
  132.008 100081.9 142
  135.0315 8008.3 11
  136.0393 9085.5 12
  138.0009 20145.6 28
  138.0186 40253.4 57
  140.0165 86423.2 123
  147.0315 175638.1 250
  149.0472 386758.3 552
  150.0008 24821.8 35
  150.055 29778.8 42
  152.0342 21085.9 30
  158.0274 5197.3 7
  163.0264 9403 13
  168.0114 264802.9 378
  177.9957 103459.8 147
  196.0064 699720.8 999
  197.0142 8672.3 12
  199.0299 4368.6 6
  214.0168 36398 51
  242.0479 48352.1 69
//