ACCESSION: MSBNK-Eawag-EA277406
RECORD_TITLE: Irbesartan; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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: splash10-0a59-1960000000-a6601ea10b0fe87e6c0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -1.44
77.0386 C6H5+ 1 77.0386 -0.22
79.0542 C6H7+ 1 79.0542 -0.97
80.0495 C5H6N+ 1 80.0495 0.18
84.0807 C5H10N+ 1 84.0808 -0.43
104.0496 C7H6N+ 1 104.0495 0.91
105.0449 C6H5N2+ 1 105.0447 1.67
129.0448 C8H5N2+ 1 129.0447 0.51
140.0496 C10H6N+ 1 140.0495 1.17
151.054 C12H7+ 1 151.0542 -1.77
152.0618 C12H8+ 1 152.0621 -1.33
153.0697 C12H9+ 1 153.0699 -1.09
154.0649 C11H8N+ 1 154.0651 -1.27
163.054 C13H7+ 1 163.0542 -1.57
165.0697 C13H9+ 1 165.0699 -0.89
166.0649 C12H8N+ 1 166.0651 -1.42
166.0772 C13H10+ 1 166.0777 -3.14
167.0728 C12H9N+ 1 167.073 -0.9
167.154 C10H19N2+ 1 167.1543 -1.71
169.0653 C12H9O+ 1 169.0648 2.83
177.0574 C13H7N+ 1 177.0573 0.39
178.065 C13H8N+ 1 178.0651 -0.99
179.0726 C13H9N+ 1 179.073 -2.07
180.0806 C13H10N+ 1 180.0808 -0.98
181.0753 C12H9N2+ 1 181.076 -3.95
182.0597 C12H8NO+ 1 182.06 -1.81
190.0649 C14H8N+ 1 190.0651 -1.03
191.072 C14H9N+ 1 191.073 -4.71
194.0601 C13H8NO+ 1 194.06 0.31
195.149 C11H19N2O+ 1 195.1492 -1.13
196.0757 C13H10NO+ 1 196.0757 0.1
205.0759 C14H9N2+ 1 205.076 -0.71
206.0836 C14H10N2+ 1 206.0838 -1.02
207.0914 C14H11N2+ 1 207.0917 -1.23
208.0759 C14H10NO+ 1 208.0757 0.77
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
67.0541 39126.8 25
77.0386 73481.7 47
79.0542 62443.3 40
80.0495 82969.5 53
84.0807 550134 353
104.0496 14244 9
105.0449 18850.4 12
129.0448 43459.2 27
140.0496 46107.3 29
151.054 103170.5 66
152.0618 248912.2 159
153.0697 283771.7 182
154.0649 31156.2 20
163.054 60556.9 38
165.0697 297127.1 190
166.0649 90279.8 57
166.0772 54972.1 35
167.0728 140763.9 90
167.154 19365.8 12
169.0653 25082.1 16
177.0574 45179.5 29
178.065 272732.6 175
179.0726 299227.6 192
180.0806 1555607.2 999
181.0753 49021 31
182.0597 17963.6 11
190.0649 558918 358
191.072 74319.5 47
194.0601 97437.6 62
195.149 24773.8 15
196.0757 89778 57
205.0759 1108736.1 712
206.0836 922344.9 592
207.0914 1072587.5 688
208.0759 66221.7 42
//
