ACCESSION: MSBNK-BAFG-CSL23111027767
RECORD_TITLE: 7-Amino-4-methylcoumarin; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 7-Amino-4-methylcoumarin
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₀H₉NO₂
CH$EXACT_MASS: 175.0633
CH$SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)N
CH$IUPAC: InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3
CH$LINK: CAS 26093-31-2
CH$LINK: INCHIKEY GLNDAGDHSLMOKX-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF X500R SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.107 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 176.0706
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0udi-3900000000-6fd1d543ecdb05e56763
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  39.0229 0.9 15
  42.034 1.6 26
  51.0229 1.7 28
  54.0342 0.6 10
  65.0389 2.1 35
  67.0177 1.1 18
  68.0127 3.9 65
  77.0388 27 452
  79.0544 2.8 46
  80.0496 1.4 23
  89.0386 2 33
  90.0475 1.8 30
  91.0545 8.2 137
  92.0505 2.7 45
  93.0585 16.1 269
  94.0405 0.7 11
  94.0649 3.9 65
  102.0472 3.4 56
  103.0547 59.6 999
  104.0497 12.9 216
  105.058 7.3 122
  106.0658 3.7 62
  109.0641 1.2 20
  115.0549 13.1 219
  116.0608 0.6 10
  117.0573 14.3 239
  118.0658 8.4 140
  119.0733 6.1 102
  120.0809 32.1 538
  130.0652 10.5 175
  131.0495 2.2 36
  131.0725 2.2 36
  133.053 9.6 160
  146.0611 1.6 26
  147.0681 1.1 18
  148.0772 0.9 15
  176.0705 2.5 41
//