ACCESSION: MSBNK-CASMI_2016-SM884001
RECORD_TITLE: 7-Amino-4-methylcoumarin; 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 8840

CH$NAME: 7-Amino-4-methylcoumarin
CH$NAME: 7-amino-4-methylchromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₉NO₂
CH$EXACT_MASS: 175.06333
CH$SMILES: CC1=CC(=O)OC2=CC(N)=CC=C12
CH$IUPAC: InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3
CH$LINK: CAS 26093-31-2
CH$LINK: CHEBI 51771
CH$LINK: KEGG C01386
CH$LINK: PUBCHEM CID:92249
CH$LINK: INCHIKEY GLNDAGDHSLMOKX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 83285
CH$LINK: COMPTOX DTXSID40885333

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

MS$FOCUSED_ION: BASE_PEAK 134.0711
MS$FOCUSED_ION: PRECURSOR_M/Z 176.0706
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$SPLASH: splash10-004i-0900000000-9498ceb31167ba961666
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0133 C3H2NO+ 1 68.0131 2.41
  79.0543 C6H7+ 1 79.0542 0.63
  91.0543 C7H7+ 1 91.0542 0.33
  93.0573 C6H7N+ 1 93.0573 0.16
  93.0698 C7H9+ 1 93.0699 -0.78
  103.0542 C8H7+ 1 103.0542 -0.32
  105.0699 C8H9+ 1 105.0699 0.12
  109.0647 C7H9O+ 1 109.0648 -0.49
  115.0542 C9H7+ 1 115.0542 0.01
  117.0573 C8H7N+ 1 117.0573 0.11
  118.0652 C8H8N+ 1 118.0651 0.63
  120.0808 C8H10N+ 1 120.0808 0.12
  130.0651 C9H8N+ 1 130.0651 -0.19
  131.0492 C9H7O+ 1 131.0491 0.55
  131.0729 C9H9N+ 1 131.073 -0.08
  132.0808 C9H10N+ 1 132.0808 0.03
  133.0523 C8H7NO+ 1 133.0522 0.3
  133.0649 C9H9O+ 1 133.0648 0.51
  134.0601 C8H8NO+ 1 134.06 0.18
  143.0607 C9H7N2+ 1 143.0604 2.12
  148.0757 C9H10NO+ 1 148.0757 -0.24
  176.0706 C10H10NO2+ 1 176.0706 0.09
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  68.0133 766781.9 1
  79.0543 684475.6 1
  91.0543 1313512 2
  93.0573 484958.2 1
  93.0698 734134.2 1
  103.0542 4709790.5 9
  105.0699 4663552.5 9
  109.0647 652272.8 1
  115.0542 9748562 20
  117.0573 21936710 45
  118.0652 582035.9 1
  120.0808 41389352 86
  130.0651 5115348 10
  131.0492 1797069.5 3
  131.0729 4135492.8 8
  132.0808 12681677 26
  133.0523 2224461 4
  133.0649 1535973.9 3
  134.0601 817806 1
  143.0607 682887.6 1
  148.0757 8032350 16
  176.0706 478165248 999
//