MassBank Record: MSBNK-BAFG-CSL23111027451
ACCESSION: MSBNK-BAFG-CSL23111027451
RECORD_TITLE: 1,5-Naphthalenediamine; 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$NAME: 1,5-Naphthalenediamine
CH$COMPOUND_CLASS:
CH$FORMULA: C10H10N2
CH$EXACT_MASS: 158.0844
CH$SMILES: C1=CC2=C(C=CC=C2N)C(=C1)N
CH$IUPAC: InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2
CH$LINK: CAS
2243-62-1
CH$LINK: INCHIKEY
KQSABULTKYLFEV-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 2.752 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 159.0917
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: splash10-066u-0900000000-c7f6d4f5c17130129a48
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
39.0211 0.1 13
41.0401 0.1 13
88.033 0.1 13
89.0444 0.3 41
91.0517 0.2 27
93.0591 0.2 27
115.0547 7.3 999
116.0592 1.1 150
117.0587 0.6 82
130.0657 1.9 260
131.0838 0.2 27
132.0791 0.2 27
132.0943 0.1 13
140.0535 0.3 41
141.0558 1.2 164
142.0641 2.3 314
143.0739 4.4 602
157.0755 0.7 95
158.0835 3.4 465
159.0941 1.4 191
//