ACCESSION: EA285213
RECORD_TITLE: Amisulpride; LC-ESI-ITFT; MS2; 90%; R=30000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  54.0338 1 C3H4N+ 54.0338 -0.1
  58.0651 1 C3H8N+ 58.0651 0.07
  66.0338 1 C4H4N+ 66.0338 0.07
  66.0464 1 C5H6+ 66.0464 0.43
  67.0417 1 C4H5N+ 67.0417 0.44
  69.0574 1 C4H7N+ 69.0573 1.58
  78.0339 1 C5H4N+ 78.0338 0.7
  82.9951 1 C4H3S+ 82.995 0.87
  84.0808 1 C5H10N+ 84.0808 0.41
  85.0107 1 C4H5S+ 85.0106 0.26
  91.0417 1 C6H5N+ 91.0417 0.65
  92.0495 1 C6H6N+ 92.0495 0.37
  93.0573 1 C6H7N+ 93.0573 0.21
  94.0287 1 C5H4NO+ 94.0287 -0.11
  94.0413 1 C6H6O+ 94.0413 0.04
  95.0366 1 C5H5NO+ 95.0366 0.79
  96.0444 1 C5H6NO+ 96.0444 0
  97.0522 1 C5H7NO+ 97.0522 0.25
  98.0965 1 C6H12N+ 98.0964 0.65
  107.0127 1 C6H3O2+ 107.0128 -0.05
  107.0366 1 C6H5NO+ 107.0366 0.33
  107.9902 1 C5H2NS+ 107.9902 -0.15
  108.0444 1 C6H6NO+ 108.0444 0.18
  110.0059 1 C5H4NS+ 110.0059 0.03
  110.0965 1 C7H12N+ 110.0964 0.22
  112.0216 1 C5H6NS+ 112.0215 0.3
  112.1121 1 C7H14N+ 112.1121 0.39
  113.0056 1 C5H5OS+ 113.0056 0.6
  120.0444 1 C7H6NO+ 120.0444 -0.09
  121.0522 1 C7H7NO+ 121.0522 0.04
  122.0059 1 C6H4NS+ 122.0059 0.19
  122.0363 1 C7H6O2+ 122.0362 0.4
  124.0393 1 C6H6NO2+ 124.0393 0.12
  124.9931 1 C5H3NOS+ 124.993 0.59
  132.008 1 C7H2NO2+ 132.008 0.34
  135.0315 1 C7H5NO2+ 135.0315 0.3
  136.0393 1 C7H6NO2+ 136.0393 -0.33
  138.0009 1 C6H4NOS+ 138.0008 0.28
  138.0186 1 C6H4NO3+ 138.0186 0.15
  140.0165 1 C6H6NOS+ 140.0165 0.21
  147.0315 1 C8H5NO2+ 147.0315 0.41
  149.0472 1 H11N3O4S+ 149.0465 4.91
  150.0008 1 C7H4NOS+ 150.0008 -0.01
  150.055 1 C8H8NO2+ 150.055 0.1
  152.0342 1 C7H6NO3+ 152.0342 -0.26
  158.0274 1 C6H8NO2S+ 158.027 2.3
  163.0264 1 C8H5NO3+ 163.0264 0.1
  168.0114 1 C7H6NO2S+ 168.0114 0.32
  177.9957 1 C8H4NO2S+ 177.9957 -0.03
  196.0064 1 C8H6NO3S+ 196.0063 0.35
  197.0142 1 C8H7NO3S+ 197.0141 0.53
  199.0299 1 C8H9NO3S+ 199.0298 0.52
  214.0168 1 C8H8NO4S+ 214.0169 -0.07
  242.0479 1 C10H12NO4S+ 242.0482 -1.26
PK$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
