ACCESSION: MSBNK-Eawag-EQ301701
RECORD_TITLE: Diltiazem; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3017

CH$NAME: Diltiazem
CH$NAME: 1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, (2S-cis)-
CH$NAME: [5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₆N₂O₄S
CH$EXACT_MASS: 414.16133
CH$SMILES: CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC
CH$IUPAC: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
CH$LINK: CAS 56209-45-1
CH$LINK: PUBCHEM CID:3076
CH$LINK: INCHIKEY HSUGRBWQSSZJOP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2967
CH$LINK: COMPTOX DTXSID50881104

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 7.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 415.1692
MS$FOCUSED_ION: PRECURSOR_M/Z 415.1686
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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-014i-0100900000-c02bf0f4fcd1c6247019
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0807 C4H10N+ 1 72.0808 -1.47
  109.0106 C6H5S+ 1 109.0106 -0.71
  137.0597 C8H9O2+ 1 137.0597 0.25
  178.0321 C9H8NOS+ 1 178.0321 -0.01
  223.0902 C11H15N2OS+ 1 223.09 1.12
  310.09 C18H16NO2S+ 1 310.0896 1.08
  312.1055 C18H18NO2S+ 1 312.1053 0.81
  355.1474 C20H23N2O2S+ 1 355.1475 -0.07
  370.1112 C20H20NO4S+ 1 370.1108 1.25
  415.169 C22H27N2O4S+ 1 415.1686 0.88
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  72.0807 2584775.9 4
  109.0106 959554.1 1
  137.0597 1386259.5 2
  178.0321 75753707 122
  223.0902 2735388 4
  310.09 6450481 10
  312.1055 8317555.7 13
  355.1474 1356577.6 2
  370.1112 42487353.3 68
  415.169 617082325.5 999
//