ACCESSION: EA019610
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; 45%; 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 45 % (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
  56.0495 1 C3H6N+ 56.0495 1.15
  60.9981 1 CH3NS+ 60.9981 0.14
  71.0603 1 C3H7N2+ 71.0604 -1.33
  81.0335 1 C5H5O+ 81.0335 0.11
  83.0603 1 C4H7N2+ 83.0604 -0.9
  84.0682 1 C4H8N2+ 84.0682 -0.35
  88.0215 1 C3H6NS+ 88.0215 -0.42
  95.0491 1 C6H7O+ 95.0491 -0.54
  97.076 1 C5H9N2+ 97.076 -0.56
  98.0838 1 C5H10N2+ 98.0838 -0.1
  101.0295 1 C4H7NS+ 101.0294 1.27
  102.0372 1 C4H8NS+ 102.0372 -0.07
  107.0489 1 C7H7O+ 107.0491 -2.16
  110.0599 1 C6H8NO+ 110.06 -0.91
  110.0964 1 C7H12N+ 110.0964 -0.33
  114.0785 1 C5H10N2O+ 114.0788 -2.23
  115.0323 1 C4H7N2S+ 115.0324 -0.83
  117.0481 1 C4H9N2S+ 117.0481 -0.22
  118.032 1 C4H8NOS+ 118.0321 -0.52
  121.076 1 C7H9N2+ 121.076 -0.2
  124.0756 1 C7H10NO+ 124.0757 -0.49
  125.0056 1 C6H5OS+ 125.0056 0.14
  129.048 1 C5H9N2S+ 129.0481 -0.43
  130.0559 1 C5H10N2S+ 130.0559 -0.31
  135.0262 1 C8H7S+ 135.0263 -1.02
  135.0917 1 C8H11N2+ 135.0917 -0.11
  138.0913 1 C8H12NO+ 138.0913 -0.44
  144.0765 1 C5H10N3O2+ 144.0768 -1.69
  145.0429 1 C5H9N2OS+ 145.043 -0.9
  148.0756 1 C9H10NO+ 148.0757 -0.41
  149.0709 1 C8H9N2O+ 149.0709 -0.13
  153.0368 1 C8H9OS+ 153.0369 -0.41
  163.0864 1 C9H11N2O+ 163.0866 -1.04
  164.0943 1 C9H12N2O+ 164.0944 -0.7
  165.1021 1 C9H13N2O+ 165.1022 -0.54
  167.0637 1 C8H11N2S+ 167.0637 -0.27
  170.0634 1 C8H12NOS+ 170.0634 -0.13
  176.0488 1 C5H10N3O2S+ 176.0488 -0.42
  177.1021 1 C10H13N2O+ 177.1022 -0.84
  178.032 1 C9H8NOS+ 178.0321 -0.63
  178.11 1 C10H14N2O+ 178.1101 -0.14
  181.0793 1 C9H13N2S+ 181.0794 -0.47
  191.1178 1 C11H15N2O+ 191.1179 -0.57
  192.0477 1 C10H10NOS+ 192.0478 -0.22
  193.0554 1 C10H11NOS+ 193.0556 -0.81
  194.0639 1 C10H12NOS+ 194.0634 2.72
  223.0903 1 C11H15N2OS+ 223.09 1.43
  224.0977 1 C11H16N2OS+ 224.0978 -0.2
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  55.0416 4002.6 10
  56.0495 3867 9
  60.9981 2978.7 7
  71.0603 5307.7 13
  81.0335 66801.7 170
  83.0603 14769.9 37
  84.0682 12220.4 31
  88.0215 16629.8 42
  95.0491 22306.5 57
  97.076 65883.9 168
  98.0838 166889.2 426
  101.0295 6330.6 16
  102.0372 329343.1 841
  107.0489 7540.4 19
  110.0599 5736.6 14
  110.0964 36494.2 93
  114.0785 7300.5 18
  115.0323 5551.7 14
  117.0481 8478.2 21
  118.032 11608 29
  121.076 5669.5 14
  124.0756 43132.2 110
  125.0056 315246.5 805
  129.048 14947.8 38
  130.0559 223579 571
  135.0262 4332.2 11
  135.0917 12806.2 32
  138.0913 19484.2 49
  144.0765 18056.5 46
  145.0429 10531 26
  148.0756 29316.3 74
  149.0709 4726.3 12
  153.0368 21214.9 54
  163.0864 10185.3 26
  164.0943 17857.5 45
  165.1021 68422.7 174
  167.0637 29190.9 74
  170.0634 35047.9 89
  176.0488 390802.4 999
  177.1021 32098.2 82
  178.032 4907.9 12
  178.11 13533.9 34
  181.0793 49125.6 125
  191.1178 97156.3 248
  192.0477 16035.7 40
  193.0554 36112.3 92
  194.0639 3166 8
  223.0903 5113.2 13
  224.0977 46955 120
