ACCESSION: MSBNK-UFZ-UF419301
RECORD_TITLE: 7-Hydroxy-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4193

CH$NAME: 7-Hydroxy-4-methylcoumarin
CH$NAME: 4-Methylumbelliferone
CH$NAME: 7-Hydroxy-4-methylchromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₈O₃
CH$EXACT_MASS: 176.0473
CH$SMILES: CC1=CC(=O)OC2=CC(O)=CC=C12
CH$IUPAC: InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
CH$LINK: CAS 90-33-5
CH$LINK: CHEBI 17224
CH$LINK: KEGG D00170
CH$LINK: PUBCHEM CID:5280567
CH$LINK: INCHIKEY HSHNITRMYYLLCV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4444190
CH$LINK: COMPTOX DTXSID8025670

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.082 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1332
MS$FOCUSED_ION: PRECURSOR_M/Z 177.0546
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 2.2.1

PK$SPLASH: splash10-004i-0900000000-86b0f5bf4b6d213d6c7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0388 C6H5+ 1 77.0386 2.88
  79.0545 C6H7+ 1 79.0542 2.98
  81.0701 C6H9+ 1 81.0699 2.88
  91.0545 C7H7+ 1 91.0542 3.14
  93.0702 C7H9+ 1 93.0699 3.5
  103.0545 C8H7+ 1 103.0542 3.12
  105.0702 C8H9+ 1 105.0699 3
  107.0495 C7H7O+ 1 107.0491 2.9
  115.0546 C9H7+ 1 115.0542 3.34
  121.0652 C8H9O+ 1 121.0648 3.36
  131.0496 C9H7O+ 1 131.0491 3.31
  132.0576 C9H8O+ 1 132.057 4.42
  133.0652 C9H9O+ 1 133.0648 3.1
  134.0367 C8H6O2+ 1 134.0362 3.35
  135.0447 C8H7O2+ 1 135.0441 4.42
  143.0608 C9H7N2+ 1 143.0604 3.06
  149.0602 C9H9O2+ 1 149.0597 3.63
  177.0551 C10H9O3+ 1 177.0546 2.75
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  77.0388 15092.3 6
  79.0545 57805.2 23
  81.0701 29128.4 12
  91.0545 25029 10
  93.0702 42492.2 17
  103.0545 68222.9 28
  105.0702 464366.4 192
  107.0495 16334.4 6
  115.0546 41389.2 17
  121.0652 436175 180
  131.0496 20885.8 8
  132.0576 5610.6 2
  133.0652 102450.2 42
  134.0367 2449.5 1
  135.0447 5452.8 2
  143.0608 7206.8 2
  149.0602 76371.1 31
  177.0551 2411911.5 999
//