ACCESSION: EA019611
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; 60%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 196
CH$NAME: Ranitidine
CH$NAME: 1,1-Ethenediamine, N-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-N'-methyl-2-nitro-
CH$NAME: 1-N'-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H22N4O3S
CH$EXACT_MASS: 314.1413
CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
CH$LINK: CAS 66357-35-5
CH$LINK: CHEBI 8776
CH$LINK: HMDB HMDB01930
CH$LINK: KEGG D00422
CH$LINK: PUBCHEM CID:5039
CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
CH$LINK: CHEMSPIDER 4863
AC$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 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 315.1494
MS$FOCUSED_ION: PRECURSOR_M/Z 315.1485
MS$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)}
  55.0416 1 C3H5N+ 55.0417 -0.56
  56.0494 1 C3H6N+ 56.0495 -1.88
  61.0105 1 C2H5S+ 61.0106 -2.26
  71.0603 1 C3H7N2+ 71.0604 -0.77
  81.0335 1 C5H5O+ 81.0335 -0.14
  83.0604 1 C4H7N2+ 83.0604 -0.18
  84.0682 1 C4H8N2+ 84.0682 -0.47
  88.0214 1 C3H6NS+ 88.0215 -1.55
  95.0491 1 C6H7O+ 95.0491 -0.33
  97.076 1 C5H9N2+ 97.076 -0.36
  98.0838 1 C5H10N2+ 98.0838 -0.3
  101.0168 1 C3H5N2S+ 101.0168 0.04
  101.0293 1 C4H7NS+ 101.0294 -0.71
  102.0372 1 C4H8NS+ 102.0372 0.03
  107.0491 1 C7H7O+ 107.0491 -0.29
  108.0572 1 C7H8O+ 108.057 1.89
  108.0807 1 C7H10N+ 108.0808 -0.98
  110.0601 1 C6H8NO+ 110.06 0.45
  110.0964 1 C7H12N+ 110.0964 -0.51
  115.0324 1 C4H7N2S+ 115.0324 0.04
  117.0481 1 C4H9N2S+ 117.0481 0.21
  118.0321 1 C4H8NOS+ 118.0321 -0.1
  121.076 1 C7H9N2+ 121.076 -0.2
  124.0757 1 C7H10NO+ 124.0757 -0.08
  125.0056 1 C6H5OS+ 125.0056 -0.02
  129.0482 1 C5H9N2S+ 129.0481 0.65
  130.0558 1 C5H10N2S+ 130.0559 -0.54
  131.0636 1 C5H11N2S+ 131.0637 -1.26
  132.0442 1 C8H6NO+ 132.0444 -1.29
  133.0519 1 C8H7NO+ 133.0522 -2.14
  134.084 1 C8H10N2+ 134.0838 1.27
  135.0258 1 C8H7S+ 135.0263 -3.61
  135.0916 1 C8H11N2+ 135.0917 -0.48
  138.0911 1 C8H12NO+ 138.0913 -1.89
  145.0427 1 C5H9N2OS+ 145.043 -2.28
  147.068 1 C9H9NO+ 147.0679 0.85
  147.0915 1 C9H11N2+ 147.0917 -1.26
  148.0756 1 C9H10NO+ 148.0757 -0.54
  149.071 1 C8H9N2O+ 149.0709 0.21
  151.0212 1 C8H7OS+ 151.0212 -0.41
  153.0366 1 C8H9OS+ 153.0369 -1.52
  159.0459 1 C5H9N3OS+ 159.0461 -1.47
  160.0755 1 C10H10NO+ 160.0757 -1.25
  163.0865 1 C9H11N2O+ 163.0866 -0.3
  164.0942 1 C9H12N2O+ 164.0944 -1
  165.1022 1 C9H13N2O+ 165.1022 -0.18
  167.0638 1 C8H11N2S+ 167.0637 0.32
  170.0634 1 C8H12NOS+ 170.0634 -0.13
  176.0487 1 C5H10N3O2S+ 176.0488 -0.76
  177.1021 1 C10H13N2O+ 177.1022 -0.67
  178.0322 1 C9H8NOS+ 178.0321 0.33
  178.1103 1 C10H14N2O+ 178.1101 1.15
  181.0793 1 C9H13N2S+ 181.0794 -0.42
  191.1178 1 C11H15N2O+ 191.1179 -0.57
  192.0476 1 C10H10NOS+ 192.0478 -0.79
  193.0559 1 C10H11NOS+ 193.0556 1.57
  194.0628 1 C10H12NOS+ 194.0634 -3.05
  209.074 1 C10H13N2OS+ 209.0743 -1.53
  223.09 1 C11H15N2OS+ 223.09 0.04
  224.0987 1 C11H16N2OS+ 224.0978 4.17
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  55.0416 8265.7 19
  56.0494 5944 14
  61.0105 4297.6 10
  71.0603 3810.9 9
  81.0335 94363 223
  83.0604 12123.9 28
  84.0682 15376.8 36
  88.0214 7523 17
  95.0491 20318.9 48
  97.076 101860.3 241
  98.0838 104990.8 248
  101.0168 2679.6 6
  101.0293 7540.4 17
  102.0372 422049.5 999
  107.0491 23957.4 56
  108.0572 2836.6 6
  108.0807 3757.6 8
  110.0601 7292.3 17
  110.0964 41471.6 98
  115.0324 3491.3 8
  117.0481 11307.7 26
  118.0321 5972.2 14
  121.076 17251.3 40
  124.0757 25645.4 60
  125.0056 353627.6 837
  129.0482 16890.7 39
  130.0558 134397.6 318
  131.0636 5056.8 11
  132.0442 5868.3 13
  133.0519 10008.4 23
  134.084 3500.5 8
  135.0258 4079.1 9
  135.0916 40784.5 96
  138.0911 5967.4 14
  145.0427 4911.2 11
  147.068 6182.3 14
  147.0915 3008.4 7
  148.0756 61792.3 146
  149.071 18108.7 42
  151.0212 6798.7 16
  153.0366 7063.5 16
  159.0459 4570.6 10
  160.0755 2719.9 6
  163.0865 24316 57
  164.0942 13639.3 32
  165.1022 49593.6 117
  167.0638 14083.7 33
  170.0634 6147 14
  176.0487 48132.6 113
  177.1021 51264.9 121
  178.0322 14948.3 35
  178.1103 4379.3 10
  181.0793 27879.4 65
  191.1178 49911.9 118
  192.0476 14843.8 35
  193.0559 6365.5 15
  194.0628 5717.2 13
  209.074 4042.5 9
  223.09 7472.7 17
  224.0987 3947.6 9
