MassBank Record: MSBNK-BAFG-CSL2311107357
ACCESSION: MSBNK-BAFG-CSL2311107357
RECORD_TITLE: Antipyrine; 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$NAME: Antipyrine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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: splash10-0a7i-6900000000-4bb8e273250666954bb2
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
51.0275 1.8 30
56.0549 41.4 699
58.0699 12.6 212
65.0417 9.1 153
68.0511 0.7 11
69.0607 2 33
77.0411 59.1 999
78.048 2.5 42
79.0563 6.9 116
80.0512 0.7 11
81.046 4 67
89.0403 0.9 15
90.0467 1.2 20
91.0546 11.6 196
92.049 2.6 43
93.0326 0.6 10
93.0587 1.3 21
93.0686 0.7 11
94.064 1.7 28
95.061 6.5 109
96.0486 0.8 13
96.0683 3.8 64
98.0599 5 84
102.0462 1.6 27
103.0541 7.4 125
104.0492 27.7 468
105.034 0.7 11
105.056 1.6 27
105.0675 2.9 49
106.0645 31.4 530
115.0529 11.9 201
116.0486 0.6 10
117.0639 17.4 294
118.0636 10.7 180
119.0711 1.1 18
120.0798 5.3 89
127.0534 1.9 32
128.0478 2.9 49
129.0569 4.9 82
130.0643 24 405
131.0653 21.3 360
131.0946 0.8 13
132.0439 0.8 13
132.0691 11.4 192
133.0502 2.3 38
133.0742 0.8 13
134.0472 1.1 18
134.0954 1.1 18
143.0714 2 33
144.0796 7.4 125
145.0741 13.1 221
146.082 7.1 120
147.0907 12.9 218
149.0686 0.9 15
157.0512 1.2 20
159.0542 0.9 15
159.091 0.9 15
161.1072 0.8 13
172.0734 1 16
173.0707 1.2 20
174.0779 3.5 59
189.1017 6.7 113
//