ACCESSION: MSBNK-Eawag-EQ301706
RECORD_TITLE: Diltiazem; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-0pb9-0900000000-1886f66f30a22f36dc22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 1.8
65.0386 C5H5+ 1 65.0386 0.82
68.9792 C3HS+ 1 68.9793 -2.43
70.0652 C4H8N+ 1 70.0651 0.78
72.0808 C4H10N+ 1 72.0808 0.61
91.0543 C7H7+ 1 91.0542 0.92
94.0414 C6H6O+ 1 94.0413 1.32
95.0493 C6H7O+ 1 95.0491 1.14
106.0653 C7H8N+ 1 106.0651 1.55
108.0029 C6H4S+ 1 108.0028 0.62
109.0108 C6H5S+ 1 109.0106 1.12
111.0265 C6H7S+ 1 111.0263 1.82
117.0573 C8H7N+ 1 117.0573 0.34
118.0652 C8H8N+ 1 118.0651 0.38
121.0649 C8H9O+ 1 121.0648 0.57
130.0652 C9H8N+ 1 130.0651 0.49
133.065 C9H9O+ 1 133.0648 1.64
135.014 C7H5NS+ 1 135.0137 1.77
136.0218 C7H6NS+ 1 136.0215 1.72
137.0598 C8H9O2+ 1 137.0597 0.98
148.0221 C8H6NS+ 1 148.0215 3.47
149.0297 C8H7NS+ 1 149.0294 2.4
149.0601 C9H9O2+ 1 149.0597 2.71
150.0374 C8H8NS+ 1 150.0372 1.29
162.0373 C9H8NS+ 1 162.0372 0.88
163.0452 C9H9NS+ 1 163.045 1.09
164.0167 C8H6NOS+ 1 164.0165 1.7
173.0298 C10H7NS+ 1 173.0294 2.24
174.0374 C10H8NS+ 1 174.0372 1.4
178.0323 C9H8NOS+ 1 178.0321 0.78
191.0403 C10H9NOS+ 1 191.0399 2.11
223.0456 C14H9NS+ 1 223.045 2.68
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
58.0652 6675099.7 17
65.0386 17818606.4 45
68.9792 2203202.7 5
70.0652 4083021.9 10
72.0808 27904318.5 71
91.0543 6592674.8 16
94.0414 4691787.2 12
95.0493 2886111.7 7
106.0653 2049038.7 5
108.0029 1869197.6 4
109.0108 390283559.8 999
111.0265 1288458.9 3
117.0573 11874338.1 30
118.0652 4775261 12
121.0649 10125350 25
130.0652 2732371.4 6
133.065 1223927.5 3
135.014 4065816.8 10
136.0218 2915759.3 7
137.0598 9113371.4 23
148.0221 1871865.3 4
149.0297 3309747.7 8
149.0601 449722.7 1
150.0374 298167143 763
162.0373 2277898.9 5
163.0452 1942514.2 4
164.0167 433290.7 1
173.0298 1365926.7 3
174.0374 3674197.1 9
178.0323 51497402.9 131
191.0403 2131749.4 5
223.0456 1774344 4
//
