ACCESSION: MSBNK-Eawag-EA084513
RECORD_TITLE: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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-ff917aa65895582f6f71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.69
56.0495 C3H6N+ 1 56.0495 0.08
58.0651 C3H8N+ 1 58.0651 -0.1
68.0494 C4H6N+ 1 68.0495 -0.67
77.0386 C6H5+ 1 77.0386 0.17
83.0604 C4H7N2+ 1 83.0604 0.18
85.076 C4H9N2+ 1 85.076 -0.17
91.0542 C7H7+ 1 91.0542 -0.18
92.0495 C6H6N+ 1 92.0495 -0.06
93.0573 C6H7N+ 1 93.0573 -0.33
94.0652 C6H8N+ 1 94.0651 0.47
95.0491 C6H7O+ 1 95.0491 -0.33
103.0542 C8H7+ 1 103.0542 -0.26
104.0495 C7H6N+ 1 104.0495 0.14
105.0447 C6H5N2+ 1 105.0447 0.05
106.0651 C7H8N+ 1 106.0651 -0.15
115.0543 C9H7+ 1 115.0542 0.46
117.0572 C8H7N+ 1 117.0573 -1.03
118.0651 C8H8N+ 1 118.0651 0.12
128.0495 C9H6N+ 1 128.0495 -0.12
130.0651 C9H8N+ 1 130.0651 0.11
132.0441 C8H6NO+ 1 132.0444 -1.9
132.0807 C9H10N+ 1 132.0808 -0.42
145.076 C9H9N2+ 1 145.076 -0.31
146.0601 C9H8NO+ 1 146.06 0.13
159.0915 C10H11N2+ 1 159.0917 -1.29
160.0869 C9H10N3+ 1 160.0869 -0.27
188.0819 C10H10N3O+ 1 188.0818 0.27
204.1135 C11H14N3O+ 1 204.1131 1.82
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
53.0385 15074.8 10
56.0495 1493415.8 999
58.0651 50134.6 33
68.0494 12915.4 8
77.0386 146022.2 97
83.0604 150074.9 100
85.076 10813.1 7
91.0542 16339.9 10
92.0495 7418.9 4
93.0573 8483.4 5
94.0652 462300.7 309
95.0491 12193.7 8
103.0542 12399.7 8
104.0495 67582.6 45
105.0447 40666.8 27
106.0651 12175.6 8
115.0543 16818.2 11
117.0572 13644.1 9
118.0651 28995.1 19
128.0495 63946.1 42
130.0651 39844.5 26
132.0441 16004.7 10
132.0807 39250.9 26
145.076 23867.6 15
146.0601 26595.9 17
159.0915 17832 11
160.0869 19880.8 13
188.0819 8859.7 5
204.1135 12675.7 8
//
