ACCESSION: MSBNK-CASMI_2016-SM854601
RECORD_TITLE: Phenazone; 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 8546

CH$NAME: Phenazone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂N₂O
CH$EXACT_MASS: 188.09496
CH$SMILES: CN1N(C(=O)C=C1C)c1ccccc1
CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
CH$LINK: CAS 60-80-0
CH$LINK: CHEBI 31225
CH$LINK: KEGG D01776
CH$LINK: PUBCHEM CID:2206
CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2121
CH$LINK: COMPTOX DTXSID6021117

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 6.069 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.102
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022
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$SPLASH: splash10-000i-0900000000-5e1eb3bf34fe1cf98763
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 2.91
  58.0653 C3H8N+ 1 58.0651 2.5
  65.0387 C5H5+ 1 65.0386 1.57
  70.0652 C4H8N+ 1 70.0651 0.51
  77.0388 C6H5+ 1 77.0386 2.8
  91.0542 C7H7+ 1 91.0542 -0.42
  93.0335 C6H5O+ 1 93.0335 0.21
  95.0492 C6H7O+ 1 95.0491 0.36
  95.0604 C5H7N2+ 1 95.0604 0.25
  96.0444 C5H6NO+ 1 96.0444 -0.25
  96.0682 C5H8N2+ 1 96.0682 -0.47
  98.0601 C5H8NO+ 1 98.06 0.13
  103.0542 C8H7+ 1 103.0542 -0.4
  104.0494 C7H6N+ 1 104.0495 -0.29
  105.0698 C8H9+ 1 105.0699 -0.61
  106.0651 C7H8N+ 1 106.0651 -0.29
  111.0553 C5H7N2O+ 1 111.0553 0.27
  117.0572 C8H7N+ 1 117.0573 -0.55
  117.0699 C9H9+ 1 117.0699 -0.05
  118.0651 C8H8N+ 1 118.0651 -0.34
  120.0807 C8H10N+ 1 120.0808 -0.39
  130.0651 C9H8N+ 1 130.0651 -0.3
  131.0729 C9H9N+ 1 131.073 -0.31
  132.0807 C9H10N+ 1 132.0808 -0.21
  133.052 C8H7NO+ 1 133.0522 -1.53
  133.0759 C8H9N2+ 1 133.076 -1.12
  134.0964 C9H12N+ 1 134.0964 0.01
  144.0807 C10H10N+ 1 144.0808 -0.19
  145.0647 C10H9O+ 1 145.0648 -0.73
  145.0757 C9H9N2+ 1 145.076 -1.91
  146.0838 C9H10N2+ 1 146.0838 -0.48
  146.0963 C10H12N+ 1 146.0964 -1.02
  147.0916 C9H11N2+ 1 147.0917 -0.65
  148.0758 C9H10NO+ 1 148.0757 0.69
  149.0709 C8H9N2O+ 1 149.0709 -0.29
  157.0521 C10H7NO+ 1 157.0522 -0.68
  158.0601 C10H8NO+ 1 158.06 0.31
  161.1073 C10H13N2+ 1 161.1073 -0.33
  172.0756 C11H10NO+ 1 172.0757 -0.67
  174.0787 C10H10N2O+ 1 174.0788 -0.16
  189.1022 C11H13N2O+ 1 189.1022 -0.44
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  56.0496 10035814 24
  58.0653 9990888 24
  65.0387 692325.8 1
  70.0652 666040.8 1
  77.0388 736794.1 1
  91.0542 2258591.5 5
  93.0335 480728.7 1
  95.0492 561619.7 1
  95.0604 550981.3 1
  96.0444 918529.5 2
  96.0682 4239101.5 10
  98.0601 1354436.5 3
  103.0542 489267 1
  104.0494 7826089 18
  105.0698 617727.4 1
  106.0651 3886075.5 9
  111.0553 521068.1 1
  117.0572 980814.1 2
  117.0699 1775179.5 4
  118.0651 4690403 11
  120.0807 4218725.5 10
  130.0651 4729899.5 11
  131.0729 8522978 20
  132.0807 3513405.8 8
  133.052 650907.9 1
  133.0759 1478904.8 3
  134.0964 565758.1 1
  144.0807 7456511 17
  145.0647 2935604.8 7
  145.0757 656178.1 1
  146.0838 7700623.5 18
  146.0963 2453160.2 5
  147.0916 10602598 25
  148.0758 915947.6 2
  149.0709 629362.5 1
  157.0521 645389.4 1
  158.0601 527551.9 1
  161.1073 7587352.5 18
  172.0756 2272094.5 5
  174.0787 4691593.5 11
  189.1022 414671424 999
//