ACCESSION: EA019605
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; 60%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.9 min
AC$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)}
  55.0415 1 C3H5N+ 55.0417 -2.92
  56.0496 1 C3H6N+ 56.0495 1.68
  61.0107 1 C2H5S+ 61.0106 1.19
  71.0601 1 C3H7N2+ 71.0604 -3.3
  81.0335 1 C5H5O+ 81.0335 -0.01
  83.0604 1 C4H7N2+ 83.0604 0.18
  84.0683 1 C4H8N2+ 84.0682 0.6
  88.0219 1 C3H6NS+ 88.0215 4.24
  94.0652 1 C6H8N+ 94.0651 0.26
  95.049 1 C6H7O+ 95.0491 -1.7
  97.076 1 C5H9N2+ 97.076 0.16
  98.0838 1 C5H10N2+ 98.0838 -0.3
  101.0291 1 C4H7NS+ 101.0294 -2.79
  102.0372 1 C4H8NS+ 102.0372 0.13
  107.0492 1 C7H7O+ 107.0491 0.55
  108.0807 1 C7H10N+ 108.0808 -0.52
  110.0599 1 C6H8NO+ 110.06 -1
  110.0965 1 C7H12N+ 110.0964 0.31
  117.0484 1 C4H9N2S+ 117.0481 2.51
  118.0323 1 C4H8NOS+ 118.0321 1.34
  121.0759 1 C7H9N2+ 121.076 -0.86
  124.0757 1 C7H10NO+ 124.0757 0.16
  125.0056 1 C6H5OS+ 125.0056 0.06
  129.0481 1 C5H9N2S+ 129.0481 0.27
  130.0558 1 C5H10N2S+ 130.0559 -0.62
  132.0443 1 C8H6NO+ 132.0444 -0.38
  133.0522 1 C8H7NO+ 133.0522 -0.49
  135.0267 1 C8H7S+ 135.0263 3.2
  135.0916 1 C8H11N2+ 135.0917 -0.48
  138.0913 1 C8H12NO+ 138.0913 -0.44
  147.0682 1 C9H9NO+ 147.0679 2.28
  148.0756 1 C9H10NO+ 148.0757 -0.48
  149.0708 1 C8H9N2O+ 149.0709 -0.73
  151.0214 1 C8H7OS+ 151.0212 1.24
  163.0867 1 C9H11N2O+ 163.0866 0.49
  164.0943 1 C9H12N2O+ 164.0944 -0.88
  165.1021 1 C9H13N2O+ 165.1022 -0.91
  167.0641 1 C8H11N2S+ 167.0637 2.3
  176.0487 1 C5H10N3O2S+ 176.0488 -0.99
  177.1022 1 C10H13N2O+ 177.1022 -0.39
  178.0321 1 C9H8NOS+ 178.0321 0.16
  178.1101 1 C10H14N2O+ 178.1101 0.26
  181.0797 1 C9H13N2S+ 181.0794 1.73
  191.118 1 C11H15N2O+ 191.1179 0.58
  192.0474 1 C10H10NOS+ 192.0478 -1.67
  193.0552 1 C10H11NOS+ 193.0556 -2.16
  223.0885 1 C9H13N5S+ 223.0886 -0.53
  224.0972 1 C11H16N2OS+ 224.0978 -2.61
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  55.0415 6329.2 11
  56.0496 9071.2 16
  61.0107 6416.9 11
  71.0601 7702.5 14
  81.0335 112068.5 203
  83.0604 16180.4 29
  84.0683 16155.7 29
  88.0219 7823.3 14
  94.0652 5766.5 10
  95.049 21421.2 38
  97.076 122509.7 222
  98.0838 152325.3 277
  101.0291 8047.5 14
  102.0372 549138.9 999
  107.0492 32683 59
  108.0807 7235.1 13
  110.0599 10383.4 18
  110.0965 47378.1 86
  117.0484 13616.6 24
  118.0323 6374.5 11
  121.0759 24990.1 45
  124.0757 28995.2 52
  125.0056 438406.1 797
  129.0481 16876.5 30
  130.0558 189880.3 345
  132.0443 7022.9 12
  133.0522 11841.4 21
  135.0267 8755.1 15
  135.0916 47965.1 87
  138.0913 10042.1 18
  147.0682 9385.9 17
  148.0756 79269.3 144
  149.0708 20478.5 37
  151.0214 9382.6 17
  163.0867 31115.7 56
  164.0943 26505.3 48
  165.1021 59212 107
  167.0641 16573.9 30
  176.0487 49524.1 90
  177.1022 70828.7 128
  178.0321 18328.4 33
  178.1101 5499.6 10
  181.0797 34063.6 61
  191.118 59392.7 108
  192.0474 19002 34
  193.0552 11503.8 20
  223.0885 9355.7 17
  224.0972 4236.1 7
