ACCESSION: MSBNK-Eawag-EQ301705
RECORD_TITLE: Diltiazem; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-0zfr-0900000000-2287a080ccae90090eea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 1.97
65.0386 C5H5+ 1 65.0386 0.21
68.9791 C3HS+ 1 68.9793 -3.44
70.0651 C4H8N+ 1 70.0651 -0.08
72.0808 C4H10N+ 1 72.0808 0.48
91.0543 C7H7+ 1 91.0542 1.03
94.0414 C6H6O+ 1 94.0413 1.1
95.0492 C6H7O+ 1 95.0491 0.83
109.0108 C6H5S+ 1 109.0106 0.94
111.0264 C6H7S+ 1 111.0263 0.56
117.0574 C8H7N+ 1 117.0573 0.68
118.0651 C8H8N+ 1 118.0651 -0.22
121.0649 C8H9O+ 1 121.0648 0.9
130.0652 C9H8N+ 1 130.0651 0.57
131.0728 C9H9N+ 1 131.073 -1.3
133.065 C9H9O+ 1 133.0648 1.64
135.014 C7H5NS+ 1 135.0137 1.84
135.0806 C9H11O+ 1 135.0804 0.88
136.0218 C7H6NS+ 1 136.0215 2.08
137.0599 C8H9O2+ 1 137.0597 1.05
146.0603 C9H8NO+ 1 146.06 1.91
148.0218 C8H6NS+ 1 148.0215 1.51
149.0295 C8H7NS+ 1 149.0294 1.13
149.0598 C9H9O2+ 1 149.0597 0.9
150.0374 C8H8NS+ 1 150.0372 1.29
152.053 C8H10NS+ 1 152.0528 0.94
162.0375 C9H8NS+ 1 162.0372 1.56
163.0451 C9H9NS+ 1 163.045 0.42
164.0163 C8H6NOS+ 1 164.0165 -0.86
173.0297 C10H7NS+ 1 173.0294 1.9
174.0373 C10H8NS+ 1 174.0372 0.77
178.0323 C9H8NOS+ 1 178.0321 0.78
191.0402 C10H9NOS+ 1 191.0399 1.43
192.0476 C10H10NOS+ 1 192.0478 -0.89
223.0452 C14H9NS+ 1 223.045 0.66
295.0672 C17H13NO2S+ 1 295.0662 3.59
310.0906 C18H16NO2S+ 1 310.0896 3.17
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
58.0652 4788091.6 13
65.0386 3954484.2 11
68.9791 709994.4 2
70.0651 2529948.6 7
72.0808 26476550 74
91.0543 1880340.3 5
94.0414 1731580.5 4
95.0492 1455574.8 4
109.0108 179504604.4 507
111.0264 504920.3 1
117.0574 6437227.3 18
118.0651 4309174.8 12
121.0649 9855844.2 27
130.0652 1037790.8 2
131.0728 402207.9 1
133.065 628196.9 1
135.014 2277187.7 6
135.0806 471754.6 1
136.0218 2715742.9 7
137.0599 16778424 47
146.0603 1030646.4 2
148.0218 1115873.2 3
149.0295 2051579.4 5
149.0598 2011193.7 5
150.0374 353694622.5 999
152.053 394505.9 1
162.0375 565745.5 1
163.0451 1357342.3 3
164.0163 1389572.7 3
173.0297 419278.6 1
174.0373 4394112.3 12
178.0323 156776249.1 442
191.0402 6820415.7 19
192.0476 2558057.4 7
223.0452 562554.2 1
295.0672 411779.1 1
310.0906 529529.3 1
//
