ACCESSION: EA019604
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; 45%; 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 45 % (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)}
  71.0603 1 C3H7N2+ 71.0604 -0.35
  81.0335 1 C5H5O+ 81.0335 -0.14
  83.0601 1 C4H7N2+ 83.0604 -2.7
  84.0683 1 C4H8N2+ 84.0682 0.6
  88.0213 1 C3H6NS+ 88.0215 -2.23
  95.049 1 C6H7O+ 95.0491 -1.91
  97.076 1 C5H9N2+ 97.076 -0.46
  98.0838 1 C5H10N2+ 98.0838 -0.51
  102.0372 1 C4H8NS+ 102.0372 -0.07
  110.0599 1 C6H8NO+ 110.06 -1.46
  110.0965 1 C7H12N+ 110.0964 0.31
  114.0791 1 C5H10N2O+ 114.0788 3.21
  115.033 1 C4H7N2S+ 115.0324 4.91
  117.0483 1 C4H9N2S+ 117.0481 1.92
  118.032 1 C4H8NOS+ 118.0321 -0.94
  124.0757 1 C7H10NO+ 124.0757 -0.16
  125.0055 1 C6H5OS+ 125.0056 -0.1
  129.0479 1 C5H9N2S+ 129.0481 -1.44
  130.0558 1 C5H10N2S+ 130.0559 -0.54
  135.0262 1 C8H7S+ 135.0263 -1.09
  135.0918 1 C8H11N2+ 135.0917 0.7
  138.0914 1 C8H12NO+ 138.0913 0.5
  144.0768 1 C5H10N3O2+ 144.0768 0.05
  145.0435 1 C5H9N2OS+ 145.043 3.31
  148.0754 1 C9H10NO+ 148.0757 -1.62
  149.0707 1 C8H9N2O+ 149.0709 -1.34
  153.037 1 C8H9OS+ 153.0369 0.96
  154.0563 1 C7H10N2S+ 154.0559 2.72
  164.0942 1 C9H12N2O+ 164.0944 -1.49
  165.1022 1 C9H13N2O+ 165.1022 -0.36
  167.0637 1 C8H11N2S+ 167.0637 -0.15
  170.0632 1 C8H12NOS+ 170.0634 -1.18
  176.0487 1 C5H10N3O2S+ 176.0488 -0.65
  177.1021 1 C10H13N2O+ 177.1022 -0.67
  178.032 1 C9H8NOS+ 178.0321 -0.74
  178.1105 1 C10H14N2O+ 178.1101 2.5
  181.0794 1 C9H13N2S+ 181.0794 -0.25
  191.1178 1 C11H15N2O+ 191.1179 -0.73
  192.0481 1 C10H10NOS+ 192.0478 2.02
  193.0553 1 C10H11NOS+ 193.0556 -1.28
  194.0636 1 C10H12NOS+ 194.0634 1.07
  209.0742 1 C10H13N2OS+ 209.0743 -0.72
  223.0899 1 C11H15N2OS+ 223.09 -0.14
  224.0977 1 C11H16N2OS+ 224.0978 -0.43
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  71.0603 4895.1 11
  81.0335 69642.8 156
  83.0601 16226.8 36
  84.0683 14528.6 32
  88.0213 16288.8 36
  95.049 24177.8 54
  97.076 78104.4 175
  98.0838 174192.7 391
  102.0372 386773.9 869
  110.0599 7247.4 16
  110.0965 35070.8 78
  114.0791 7113 15
  115.033 8777.9 19
  117.0483 11154.8 25
  118.032 18365.3 41
  124.0757 50363 113
  125.0055 390911.1 878
  129.0479 18183.1 40
  130.0558 279100 627
  135.0262 5643.2 12
  135.0918 19739.7 44
  138.0914 29617.7 66
  144.0768 25641.5 57
  145.0435 9720.1 21
  148.0754 31025.2 69
  149.0707 7749.2 17
  153.037 31027.5 69
  154.0563 5630.2 12
  164.0942 22291.3 50
  165.1022 66482.5 149
  167.0637 27845.8 62
  170.0632 37768.7 84
  176.0487 444278 999
  177.1021 41282.9 92
  178.032 5312.7 11
  178.1105 18880.1 42
  181.0794 55867.7 125
  191.1178 120832.7 271
  192.0481 16890.7 37
  193.0553 36579.8 82
  194.0636 4443.9 9
  209.0742 4258.7 9
  223.0899 6170.2 13
  224.0977 60269.8 135
