ACCESSION: MSBNK-UFZ-WANA243125AF82PH
RECORD_TITLE: 7-Amino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 6.791 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 18525778
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$SPLASH: splash10-00di-1900000000-10dac2900c04f4609ed1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -2.47
  68.0129 C3H2NO+ 1 68.0131 -3.22
  77.0385 C6H5+ 1 77.0386 -1.2
  79.0541 C6H7+ 1 79.0542 -1.32
  80.0494 C5H6N+ 1 80.0495 -1.06
  91.0542 C7H7+ 1 91.0542 -0.57
  92.0495 C6H6N+ 1 92.0495 -0.13
  93.0572 C6H7N+ 1 93.0573 -0.62
  93.0698 C7H9+ 1 93.0699 -0.49
  94.0651 C6H8N+ 1 94.0651 -0.55
  95.0491 C6H7O+ 1 95.0491 -0.41
  103.0542 C8H7+ 1 103.0542 -0.52
  104.0494 C7H6N+ 1 104.0495 -0.93
  105.0572 C7H7N+ 1 105.0573 -0.92
  105.0698 C8H9+ 1 105.0699 -0.81
  106.0651 C7H8N+ 1 106.0651 -0.63
  109.0649 C7H9O+ 1 109.0648 1.25
  110.0597 C6H8NO+ 1 110.06 -3.45
  115.0542 C9H7+ 1 115.0542 -0.47
  116.0619 C9H8+ 1 116.0621 -1.18
  117.0573 C8H7N+ 1 117.0573 -0.37
  118.0651 C8H8N+ 1 118.0651 -0.5
  119.0729 C8H9N+ 1 119.073 -0.24
  120.0807 C8H10N+ 1 120.0808 -0.75
  121.0646 C8H9O+ 1 121.0648 -1.7
  130.065 C9H8N+ 1 130.0651 -0.77
  131.049 C9H7O+ 1 131.0491 -0.71
  131.0729 C9H9N+ 1 131.073 -0.76
  132.0807 C9H10N+ 1 132.0808 -0.28
  133.0521 C8H7NO+ 1 133.0522 -0.79
  134.0599 C8H8NO+ 1 134.06 -0.89
  136.039 C7H6NO2+ 1 136.0393 -2.49
  146.06 C9H8NO+ 1 146.06 -0.35
  147.0679 C9H9NO+ 1 147.0679 -0.04
  148.0756 C9H10NO+ 1 148.0757 -0.66
  176.0705 C10H10NO2+ 1 176.0706 -0.36
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  67.0541 23107.1 3
  68.0129 108484.4 17
  77.0385 232901.5 38
  79.0541 283012.7 46
  80.0494 72073.4 11
  91.0542 356233.6 58
  92.0495 87374.1 14
  93.0572 353055.4 57
  93.0698 443827.4 72
  94.0651 283507.8 46
  95.0491 53672.4 8
  103.0542 2707414.5 441
  104.0494 108922.4 17
  105.0572 312472.2 51
  105.0698 369537.2 60
  106.0651 160546 26
  109.0649 23537.7 3
  110.0597 26619.9 4
  115.0542 1004834.7 164
  116.0619 20734.9 3
  117.0573 1257450.5 205
  118.0651 320046.3 52
  119.0729 225366.7 36
  120.0807 6119574 999
  121.0646 46230.3 7
  130.065 604239.1 98
  131.049 203956.5 33
  131.0729 396478 64
  132.0807 234867 38
  133.0521 912947.6 149
  134.0599 63978.1 10
  136.039 48058.3 7
  146.06 60976.1 9
  147.0679 69142.8 11
  148.0756 269165.9 43
  176.0705 936895.5 152
//