ACCESSION: MSBNK-UFZ-UF419302
RECORD_TITLE: 7-Hydroxy-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 80; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-0fi3-3900000000-a9a881320118c48b5164
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5+ 1 77.0386 1.99
  79.0544 C6H7+ 1 79.0542 2.21
  81.0701 C6H9+ 1 81.0699 2.5
  91.0545 C7H7+ 1 91.0542 2.47
  93.0701 C7H9+ 1 93.0699 2.36
  103.0545 C8H7+ 1 103.0542 2.53
  105.0701 C8H9+ 1 105.0699 2.27
  107.0494 C7H7O+ 1 107.0491 2.54
  115.0545 C9H7+ 1 115.0542 2.68
  121.0651 C8H9O+ 1 121.0648 2.73
  131.0495 C9H7O+ 1 131.0491 2.85
  132.0573 C9H8O+ 1 132.057 2.8
  133.0652 C9H9O+ 1 133.0648 2.99
  134.0366 C8H6O2+ 1 134.0362 3.12
  135.0445 C8H7O2+ 1 135.0441 3.07
  149.0602 C9H9O2+ 1 149.0597 3.33
  177.055 C10H9O3+ 1 177.0546 2.4
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  77.0387 207016.9 280
  79.0544 171590.5 232
  81.0701 71905.5 97
  91.0545 233038.6 315
  93.0701 242442.4 328
  103.0545 533923.1 722
  105.0701 368131.1 498
  107.0494 46035.4 62
  115.0545 75139 101
  121.0651 738370 999
  131.0495 49217.2 66
  132.0573 21170 28
  133.0652 32357.1 43
  134.0366 24331.7 32
  135.0445 7506.8 10
  149.0602 36013.8 48
  177.055 390544.8 528
//