ACCESSION: MSBNK-UFZ-UF419304
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 CID
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$SPLASH: splash10-0a4i-0900000000-a66b5cb6044ae3529384
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0389 C6H5+ 1 77.0386 3.68
  79.0544 C6H7+ 1 79.0542 1.82
  81.0699 C6H9+ 1 81.0699 0.81
  91.0545 C7H7+ 1 91.0542 2.64
  93.0702 C7H9+ 1 93.0699 3.83
  103.0544 C8H7+ 1 103.0542 1.93
  105.07 C8H9+ 1 105.0699 1.55
  115.0545 C9H7+ 1 115.0542 1.95
  121.065 C8H9O+ 1 121.0648 2.03
  131.0495 C9H7O+ 1 131.0491 2.62
  133.0651 C9H9O+ 1 133.0648 2.07
  143.0605 C9H7N2+ 1 143.0604 0.93
  149.0601 C9H9O2+ 1 149.0597 2.51
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  77.0389 4956.6 8
  79.0544 38836.6 63
  81.0699 2882.6 4
  91.0545 6952 11
  93.0702 4696.2 7
  103.0544 43156.4 70
  105.07 612623.1 999
  115.0545 34859.6 56
  121.065 131587.3 214
  131.0495 13070.1 21
  133.0651 132587 216
  143.0605 3722.1 6
  149.0601 57592.4 93
//