ACCESSION: MSBNK-UFZ-WANA243113D9F1PH
RECORD_TITLE: 7-Amino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 175.063328528
CH$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 26941-42-4
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-190
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.817 min

MS$FOCUSED_ION: BASE_PEAK 176.0712
MS$FOCUSED_ION: PRECURSOR_M/Z 176.0706
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25195214
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 3.11.2

PK$SPLASH: splash10-004i-0900000000-400577f71780d291caff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0544 C7H7+ 1 91.0542 1.54
  103.0543 C8H7+ 1 103.0542 0.54
  105.0699 C8H9+ 1 105.0699 0.59
  109.0648 C7H9O+ 1 109.0648 -0.28
  115.0543 C9H7+ 1 115.0542 0.64
  117.0574 C8H7N+ 1 117.0573 0.6
  120.0808 C8H10N+ 1 120.0808 0.58
  130.0652 C9H8N+ 1 130.0651 0.86
  131.0493 C9H7O+ 1 131.0491 1.37
  131.073 C9H9N+ 1 131.073 0.16
  132.0809 C9H10N+ 1 132.0808 0.63
  133.0522 C8H7NO+ 1 133.0522 0.11
  134.06 C8H8NO+ 1 134.06 -0.46
  148.0758 C9H10NO+ 1 148.0757 0.76
  176.0707 C10H10NO2+ 1 176.0706 0.54
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  91.0544 14208.6 1
  103.0543 45806 4
  105.0699 93325.3 10
  109.0648 19560.5 2
  115.0543 203181.8 21
  117.0574 393894.5 42
  120.0808 847083.4 91
  130.0652 100631.3 10
  131.0493 38443.1 4
  131.073 90240.3 9
  132.0809 605183.1 65
  133.0522 35174.9 3
  134.06 15869.1 1
  148.0758 355759.8 38
  176.0707 9274916 999
//