ACCESSION: MSBNK-UFZ-WANA2431155BE0PH
RECORD_TITLE: 7-Amino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-004i-0900000000-1a1161c82db5b9340656
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.013 C3H2NO+ 1 68.0131 -0.76
  91.0544 C7H7+ 1 91.0542 1.88
  103.0543 C8H7+ 1 103.0542 1.06
  105.07 C8H9+ 1 105.0699 1.03
  109.0649 C7H9O+ 1 109.0648 1.26
  115.0544 C9H7+ 1 115.0542 1.11
  117.0574 C8H7N+ 1 117.0573 1.05
  120.0809 C8H10N+ 1 120.0808 0.9
  130.0653 C9H8N+ 1 130.0651 1.22
  131.0492 C9H7O+ 1 131.0491 0.79
  131.0731 C9H9N+ 1 131.073 0.98
  132.0809 C9H10N+ 1 132.0808 0.97
  133.0523 C8H7NO+ 1 133.0522 0.8
  133.0648 C9H9O+ 1 133.0648 0.21
  134.0602 C8H8NO+ 1 134.06 1.36
  136.0395 C7H6NO2+ 1 136.0393 1.63
  148.0758 C9H10NO+ 1 148.0757 1.07
  176.0708 C10H10NO2+ 1 176.0706 0.97
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  68.013 25641.9 3
  91.0544 40860.3 5
  103.0543 203767.7 29
  105.07 238686.6 34
  109.0649 30692.7 4
  115.0544 497601.4 72
  117.0574 870654.1 126
  120.0809 2447250.2 354
  130.0653 223546 32
  131.0492 98796 14
  131.0731 218785 31
  132.0809 820383.6 118
  133.0523 160194.1 23
  133.0648 24838.7 3
  134.0602 46885 6
  136.0395 14864 2
  148.0758 570518.6 82
  176.0708 6895563 999
//