ACCESSION: MSBNK-Eawag-EQ301702
RECORD_TITLE: Diltiazem; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-004i-0901000000-1a51fec6e3a80e11be35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 1.62
72.0808 C4H10N+ 1 72.0808 0.34
109.0104 C6H5S+ 1 109.0106 -2.55
121.0648 C8H9O+ 1 121.0648 0.24
137.0598 C8H9O2+ 1 137.0597 0.98
150.0374 C8H8NS+ 1 150.0372 1.22
178.0322 C9H8NOS+ 1 178.0321 0.67
179.0704 C10H11O3+ 1 179.0703 1
191.04 C10H9NOS+ 1 191.0399 0.33
223.0902 C11H15N2OS+ 1 223.09 1.16
234.0585 C12H12NO2S+ 1 234.0583 0.62
310.0899 C18H16NO2S+ 1 310.0896 0.95
312.1057 C18H18NO2S+ 1 312.1053 1.29
328.1007 C18H18NO3S+ 1 328.1002 1.52
355.1478 C20H23N2O2S+ 1 355.1475 0.86
370.1113 C20H20NO4S+ 1 370.1108 1.44
415.1689 C22H27N2O4S+ 1 415.1686 0.66
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
58.0652 2464242 3
72.0808 22635880.5 33
109.0104 3101055 4
121.0648 5815088.8 8
137.0598 23119407.7 34
150.0374 11832325.6 17
178.0322 672420689.1 999
179.0704 1149872.2 1
191.04 9140238.8 13
223.0902 10323694.2 15
234.0585 2255347.4 3
310.0899 37568534.2 55
312.1057 21861053.8 32
328.1007 2080480.4 3
355.1478 2075819.9 3
370.1113 19329283.8 28
415.1689 30732738.9 45
//
