ACCESSION: MSBNK-Eawag-EA084507
RECORD_TITLE: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 845
CH$NAME: 4-Aminoantipyrine
CH$NAME: 4-amino-1,5-dimethyl-2-phenyl-3-pyrazolin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H13N3O
CH$EXACT_MASS: 203.1059
CH$SMILES: c(ccc1N(N(C=2C)C)C(=O)C2N)cc1
CH$IUPAC: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
CH$LINK: CAS
83-07-8
CH$LINK: PUBCHEM
CID:2151
CH$LINK: INCHIKEY
RLFWWDJHLFCNIJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2066
CH$LINK: COMPTOX
DTXSID8048860
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 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 204.1138
MS$FOCUSED_ION: PRECURSOR_M/Z 204.1131
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a4i-9100000000-a28f29da8028d65cc3ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0384 C4H5+ 1 53.0386 -3.33
56.0495 C3H6N+ 1 56.0495 0.44
58.0652 C3H8N+ 1 58.0651 1.28
68.0495 C4H6N+ 1 68.0495 0.51
77.0386 C6H5+ 1 77.0386 0.82
83.0604 C4H7N2+ 1 83.0604 0.67
91.054 C7H7+ 1 91.0542 -2.27
92.0493 C6H6N+ 1 92.0495 -2.34
93.0571 C6H7N+ 1 93.0573 -1.73
94.0652 C6H8N+ 1 94.0651 0.36
95.0496 C6H7O+ 1 95.0491 4.72
103.0543 C8H7+ 1 103.0542 1.1
104.0495 C7H6N+ 1 104.0495 -0.05
105.0449 C6H5N2+ 1 105.0447 1.86
117.0576 C8H7N+ 1 117.0573 2.13
118.0654 C8H8N+ 1 118.0651 2.24
128.0496 C9H6N+ 1 128.0495 0.58
130.0652 C9H8N+ 1 130.0651 0.49
132.0446 C8H6NO+ 1 132.0444 1.36
132.0812 C9H10N+ 1 132.0808 3.21
145.0762 C9H9N2+ 1 145.076 0.93
146.06 C9H8NO+ 1 146.06 -0.28
160.0865 C9H10N3+ 1 160.0869 -2.4
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
53.0384 14027.3 7
56.0495 1844776.3 999
58.0652 75465.2 40
68.0495 27143 14
77.0386 166912.5 90
83.0604 237272.3 128
91.054 23658.6 12
92.0493 15245.1 8
93.0571 15783.6 8
94.0652 553507.4 299
95.0496 22097.9 11
103.0543 23319.2 12
104.0495 114874.8 62
105.0449 50531.3 27
117.0576 15694.8 8
118.0654 43746.5 23
128.0496 76994.6 41
130.0652 44849.9 24
132.0446 23165.3 12
132.0812 63936.8 34
145.0762 27508.1 14
146.06 35326.6 19
160.0865 17187.6 9
//
