MSBNK-CASMI_2016-SM818701.txt

ACCESSION: MSBNK-CASMI_2016-SM818701
RECORD_TITLE: Irbesartan; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8187
CH$NAME: Irbesartan
CH$NAME: 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C25H28N6O
CH$EXACT_MASS: 428.23246
CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C2NN=NN=2)cc1
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 D00523
CH$LINK: PUBCHEM CID:3749
CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3618
CH$LINK: COMPTOX DTXSID0023169
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35  (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.959 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 429.2396
MS$FOCUSED_ION: PRECURSOR_M/Z 429.2397
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0a6r-0490500000-2693358cc0b819b773a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0544 C5H7+ 1 67.0542 1.86
  79.0543 C6H7+ 1 79.0542 1.01
  80.0495 C5H6N+ 1 80.0495 0.58
  84.0808 C5H10N+ 1 84.0808 0.76
  95.0493 C6H7O+ 1 95.0491 1.32
  112.0759 C6H10NO+ 1 112.0757 1.75
  129.0449 C8H5N2+ 1 129.0447 1.51
  140.0494 C10H6N+ 1 140.0495 -0.86
  152.0621 C12H8+ 1 152.0621 0.3
  153.07 C12H9+ 1 153.0699 0.93
  165.0698 C13H9+ 1 165.0699 -0.37
  166.0778 C13H10+ 1 166.0777 0.76
  167.0729 C12H9N+ 1 167.073 -0.03
  167.1543 C10H19N2+ 1 167.1543 0.37
  169.0648 C12H9O+ 1 169.0648 -0.22
  178.0653 C13H8N+ 1 178.0651 0.79
  179.0604 C12H7N2+ 1 179.0604 0.22
  179.073 C13H9N+ 1 179.073 0.38
  180.0809 C13H10N+ 1 180.0808 0.57
  181.0763 C12H9N2+ 1 181.076 1.69
  190.0652 C14H8N+ 1 190.0651 0.64
  191.0729 C14H9N+ 1 191.073 -0.39
  192.0683 C13H8N2+ 1 192.0682 0.45
  192.0809 C14H10N+ 1 192.0808 0.67
  194.06 C13H8NO+ 1 194.06 -0.35
  195.1494 C11H19N2O+ 1 195.1492 0.95
  196.0758 C13H10NO+ 1 196.0757 0.7
  205.0762 C14H9N2+ 1 205.076 1.05
  206.0841 C14H10N2+ 1 206.0838 1
  207.0918 C14H11N2+ 1 207.0917 0.72
  208.0758 C14H10NO+ 1 208.0757 0.55
  235.098 C14H11N4+ 2 235.0978 0.96
  386.2231 C25H28N3O+ 2 386.2227 1.09
  401.2339 C25H29N4O+ 1 401.2336 0.7
  429.2402 C25H29N6O+ 1 429.2397 1.19
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  67.0544 823007.1 3
  79.0543 2027077.9 8
  80.0495 1770439.2 7
  84.0808 19236720 80
  95.0493 930060.4 3
  112.0759 966173.7 4
  129.0449 868781.4 3
  140.0494 737549.6 3
  152.0621 1365384.4 5
  153.07 2925483.2 12
  165.0698 1515979.8 6
  166.0778 505885.3 2
  167.0729 1013241.2 4
  167.1543 5464573.5 22
  169.0648 264651.6 1
  178.0653 2745278.5 11
  179.0604 571882.2 2
  179.073 3527173 14
  180.0809 35641376 148
  181.0763 248808.2 1
  190.0652 5367533.5 22
  191.0729 833385.8 3
  192.0683 7149816.5 29
  192.0809 12767202 53
  194.06 1388797.8 5
  195.1494 37357208 155
  196.0758 4962374.5 20
  205.0762 10660816 44
  206.0841 32023200 133
  207.0918 239922032 999
  208.0758 2515930.8 10
  235.098 2461677.2 10
  386.2231 7685096.5 31
  401.2339 5365959.5 22
  429.2402 175167856 729
//