MassBank Record: MSBNK-BAFG-CSL2311107366
ACCESSION: MSBNK-BAFG-CSL2311107366
RECORD_TITLE: Antipyrine; LC-ESI-QTOF; MS2; 60 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$NAME: Antipyrine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C11H12N2O
CH$EXACT_MASS: 188.095
CH$SMILES: CN1N(C(=O)C=C1C)c2ccccc2
CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
CH$LINK: CAS
60-80-0
CH$LINK: INCHIKEY
VEQOALNAAJBPNY-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 6.261 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022
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: splash10-004i-9400000000-3c8cc81d60f69ea5a0de
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
42.0427 2.1 30
54.0385 1 14
56.055 29.5 430
58.0699 2.6 37
65.042 8.5 124
77.0417 68.4 999
78.0482 4.3 62
79.0553 3.6 52
80.0515 0.9 13
81.0478 1.5 21
82.0322 0.9 13
89.0386 4 58
90.0463 2.8 40
91.0553 8.7 127
92.05 1.7 24
93.0575 1.2 17
95.0608 1.5 21
101.0398 1.4 20
102.0445 2.9 42
103.0537 3.6 52
104.049 9.8 143
105.0515 1.1 16
106.0636 5.2 75
115.0535 8.1 118
116.0513 1 14
117.0564 4 58
118.0649 2.8 40
128.0497 2.6 37
129.057 1 14
130.0639 6.6 96
131.0591 8.2 119
132.0683 1.4 20
143.0694 0.7 10
144.0792 0.7 10
145.0742 2.7 39
//