ACCESSION: MSBNK-Eawag-EQ301704
RECORD_TITLE: Diltiazem; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-0fb9-0900000000-1fcdae8fc3ee4f2cb20b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 1.8
65.0386 C5H5+ 1 65.0386 0.51
70.0652 C4H8N+ 1 70.0651 0.63
72.0808 C4H10N+ 1 72.0808 0.61
91.0543 C7H7+ 1 91.0542 0.92
94.0414 C6H6O+ 1 94.0413 1.21
109.0108 C6H5S+ 1 109.0106 0.94
109.0649 C7H9O+ 1 109.0648 0.81
117.0573 C8H7N+ 1 117.0573 0.34
118.0652 C8H8N+ 1 118.0651 0.21
121.065 C8H9O+ 1 121.0648 1.39
133.0648 C9H9O+ 2 133.0648 -0.01
136.0217 C7H6NS+ 1 136.0215 0.98
137.0599 C8H9O2+ 1 137.0597 1.34
146.06 C9H8NO+ 1 146.06 0
148.0216 C8H6NS+ 1 148.0215 0.16
149.06 C9H9O2+ 1 149.0597 2.04
150.0374 C8H8NS+ 1 150.0372 1.22
152.0533 C8H10NS+ 1 152.0528 2.78
162.0374 C9H8NS+ 1 162.0372 0.95
163.0454 C9H9NS+ 1 163.045 2.14
163.076 C10H11O2+ 1 163.0754 3.7
164.0165 C8H6NOS+ 1 164.0165 0.11
174.0374 C10H8NS+ 1 174.0372 1.17
177.0549 C10H9O3+ 1 177.0546 1.63
178.0323 C9H8NOS+ 1 178.0321 0.84
191.0401 C10H9NOS+ 1 191.0399 0.7
192.0481 C10H10NOS+ 1 192.0478 1.97
267.0716 C16H13NOS+ 1 267.0712 1.51
295.0666 C17H13NO2S+ 1 295.0662 1.42
310.0897 C18H16NO2S+ 1 310.0896 0.37
328.1003 C18H18NO3S+ 1 328.1002 0.36
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
58.0652 4292279.6 15
65.0386 954132.1 3
70.0652 1141434.9 4
72.0808 20256860.7 73
91.0543 600379.9 2
94.0414 518120.1 1
109.0108 33615245.9 122
109.0649 2594831.6 9
117.0573 1215014.2 4
118.0652 2056604.5 7
121.065 5747807.3 20
133.0648 354709.1 1
136.0217 583470.7 2
137.0599 16576654.1 60
146.06 385179 1
148.0216 452325.3 1
149.06 1200664.8 4
150.0374 179567505.6 652
152.0533 364698.3 1
162.0374 589017.2 2
163.0454 316770.5 1
163.076 345048.9 1
164.0165 284112.8 1
174.0374 2757684.4 10
177.0549 330668.3 1
178.0323 274731959.7 999
191.0401 8927588 32
192.0481 1647639.4 5
267.0716 291667.3 1
295.0666 1455301.8 5
310.0897 4687935.2 17
328.1003 1014563 3
//
