ACCESSION: MSBNK-Eawag-EA277411
RECORD_TITLE: Irbesartan; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2774
CH$NAME: Irbesartan
CH$NAME: 8-butyl-7-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]-7,9-diazaspiro[4.4]non-8-en-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C25H28N6O
CH$EXACT_MASS: 428.2325
CH$SMILES: C12(C(N(Cc3ccc(c4c(c5[nH]nnn5)cccc4)cc3)C(=N1)CCCC)=O)CCCC2
CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
CH$LINK: CAS
138402-11-6
CH$LINK: CHEBI
5959
CH$LINK: KEGG
C07469
CH$LINK: PUBCHEM
CID:3749
CH$LINK: INCHIKEY
YOSHYTLCDANDAN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3618
CH$LINK: COMPTOX
DTXSID0023169
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 15000
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 9.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 429.2411
MS$FOCUSED_ION: PRECURSOR_M/Z 429.2397
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$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a4i-1690000000-217de4040066a20fd367
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.4
77.0385 C6H5+ 1 77.0386 -1.51
79.0542 C6H7+ 1 79.0542 0.04
80.0495 C5H6N+ 1 80.0495 0.05
84.0808 C5H10N+ 1 84.0808 -0.19
112.0758 C6H10NO+ 1 112.0757 0.62
129.0445 C8H5N2+ 1 129.0447 -1.59
140.0493 C10H6N+ 1 140.0495 -1.25
151.0538 C12H7+ 1 151.0542 -2.63
152.062 C12H8+ 1 152.0621 -0.6
153.0698 C12H9+ 1 153.0699 -0.57
163.0544 C13H7+ 1 163.0542 1.31
165.0698 C13H9+ 1 165.0699 -0.53
166.065 C12H8N+ 1 166.0651 -0.52
166.0777 C13H10+ 1 166.0777 -0.13
167.073 C12H9N+ 1 167.073 0.35
167.1542 C10H19N2+ 1 167.1543 -0.27
178.0652 C13H8N+ 1 178.0651 0.47
179.0603 C12H7N2+ 1 179.0604 -0.58
179.0729 C13H9N+ 1 179.073 -0.45
180.0807 C13H10N+ 1 180.0808 -0.2
181.0756 C12H9N2+ 1 181.076 -2.18
182.0599 C12H8NO+ 1 182.06 -0.88
190.0651 C14H8N+ 1 190.0651 -0.19
191.0728 C14H9N+ 1 191.073 -0.89
192.0682 C13H8N2+ 1 192.0682 0.21
192.0807 C14H10N+ 1 192.0808 -0.5
194.0601 C13H8NO+ 1 194.06 0.31
195.1491 C11H19N2O+ 1 195.1492 -0.51
196.0755 C13H10NO+ 1 196.0757 -0.97
205.076 C14H9N2+ 1 205.076 -0.36
206.0839 C14H10N2+ 1 206.0838 0
207.0918 C14H11N2+ 1 207.0917 0.46
208.0755 C14H10NO+ 1 208.0757 -0.77
211.0629 C13H9NO2+ 1 211.0628 0.62
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
67.0542 10767.1 3
77.0385 19316.3 5
79.0542 36541.5 10
80.0495 43315.5 12
84.0808 416976.5 123
112.0758 13235 3
129.0445 34306.1 10
140.0493 25667.9 7
151.0538 8138.7 2
152.062 37386.4 11
153.0698 95194.7 28
163.0544 13865.5 4
165.0698 59211.1 17
166.065 34819.2 10
166.0777 33736.9 9
167.073 42189.9 12
167.1542 79428.5 23
178.0652 140461.7 41
179.0603 11102.8 3
179.0729 93094.6 27
180.0807 1072588.8 316
181.0756 18874.2 5
182.0599 18411.3 5
190.0651 221543.6 65
191.0728 26707.1 7
192.0682 252357 74
192.0807 418578.3 123
194.0601 42180.4 12
195.1491 222953.4 65
196.0755 101265.7 29
205.076 325106.5 96
206.0839 863061.7 255
207.0918 3380948.3 999
208.0755 50217.7 14
211.0629 12598.4 3
//
