ACCESSION: MSBNK-UFZ-UF412102
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4121

CH$NAME: Ranitidine
CH$NAME: (E)-1-N`-[2-[[5-[(Dimethylamino)methyl]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: KEGG D00422
CH$LINK: PUBCHEM CID:3001055
CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
CH$LINK: CHEMSPIDER 2272523

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.861 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 119.107
MS$FOCUSED_ION: PRECURSOR_M/Z 315.1485
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-0ugj-3900000000-839171139828c12c8e0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0338 C5H5O+ 1 81.0335 4.12
  84.0684 C4H8N2+ 1 84.0682 2.65
  88.0219 C3H6NS+ 1 88.0215 3.96
  95.0496 C6H7O+ 1 95.0491 4.75
  97.0764 C5H9N2+ 1 97.076 4.27
  98.0842 C5H10N2+ 1 98.0838 3.95
  101.0297 C4H7NS+ 1 101.0294 3.59
  102.0376 C4H8NS+ 1 102.0372 4.04
  107.0496 C7H7O+ 1 107.0491 4.04
  110.097 CH18O3S+ 1 110.0971 -1.24
  117.0485 C4H9N2S+ 1 117.0481 3.43
  118.032 C4H8NOS+ 1 118.0321 -1.22
  121.0766 CH15NO3S+ 2 121.0767 -1.3
  124.0761 C7H10NO+ 1 124.0757 3.22
  125.0061 C6H5OS+ 1 125.0056 4.3
  130.0565 C5H10N2S+ 1 130.0559 4.76
  132.045 C8H6NO+ 1 132.0444 4.79
  135.0924 C2H17NO3S+ 1 135.0924 0.24
  148.0764 C9H10NO+ 1 148.0757 4.58
  177.103 C10H13N2O+ 1 177.1022 4.58
  178.0329 C9H8NOS+ 1 178.0321 4.25
  181.0801 C9H13N2S+ 1 181.0794 4.05
  191.1187 C11H15N2O+ 1 191.1179 4.17
  192.0482 C10H10NOS+ 1 192.0478 2.51
  199.0708 C8H11N2O4+ 2 199.0713 -2.64
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  81.0338 83934.3 574
  84.0684 2390.6 16
  88.0219 2112.6 14
  95.0496 4412.2 30
  97.0764 61745.7 422
  98.0842 22397 153
  101.0297 2277.3 15
  102.0376 146074.8 999
  107.0496 29287.2 200
  110.097 10675.8 73
  117.0485 4293.7 29
  118.032 1441.2 9
  121.0766 18567.3 126
  124.0761 3814.1 26
  125.0061 99618.8 681
  130.0565 20586.5 140
  132.045 12898.8 88
  135.0924 22465 153
  148.0764 28243.6 193
  177.103 11707.3 80
  178.0329 6007.7 41
  181.0801 2048.8 14
  191.1187 1549 10
  192.0482 3346.2 22
  199.0708 2866.4 19
//