ACCESSION: MSBNK-CASMI_2016-SM821501
RECORD_TITLE: 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 8215

CH$NAME: 4-Methylcoumarin
CH$NAME: 4-methylchromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₈O₂
CH$EXACT_MASS: 160.05243
CH$SMILES: CC1=CC(=O)OC2=CC=CC=C12
CH$IUPAC: InChI=1S/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3
CH$LINK: CAS 607-71-6
CH$LINK: PUBCHEM CID:11833
CH$LINK: INCHIKEY PSGQCCSGKGJLRL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11340
CH$LINK: COMPTOX DTXSID00209516

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

MS$FOCUSED_ION: BASE_PEAK 164.9845
MS$FOCUSED_ION: PRECURSOR_M/Z 161.0597
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$SPLASH: splash10-03e9-0900000000-9578d765de3964597729
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0494 C3H7O+ 1 59.0491 3.86
  79.0543 C6H7+ 1 79.0542 1.11
  90.0464 C7H6+ 1 90.0464 0.36
  91.0544 C7H7+ 1 91.0542 2.01
  95.0492 C6H7O+ 1 95.0491 0.68
  101.0598 C5H9O2+ 1 101.0597 1.15
  103.0543 C8H7+ 1 103.0542 0.35
  105.0449 C6H5N2+ 1 105.0447 1.33
  105.0699 C8H9+ 1 105.0699 0.19
  117.0699 C9H9+ 1 117.0699 0.21
  118.0414 C8H6O+ 1 118.0413 0.67
  133.0649 C9H9O+ 1 133.0648 0.51
  146.0364 C9H6O2+ 1 146.0362 1.48
  161.0598 C10H9O2+ 1 161.0597 0.6
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  59.0494 3216.3 2
  79.0543 79828.2 64
  90.0464 19995.6 16
  91.0544 14388.9 11
  95.0492 4994.7 4
  101.0598 11530.2 9
  103.0543 74392.9 60
  105.0449 4435.3 3
  105.0699 74101.4 59
  117.0699 3081 2
  118.0414 131953.7 106
  133.0649 966354.2 779
  146.0364 4623.2 3
  161.0598 1237729.4 999
//