ACCESSION: MSBNK-Eawag-EA084510
RECORD_TITLE: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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-9510000000-ef4f9d51de6c5f8fd19b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.26
58.0651 C3H8N+ 1 58.0651 -0.1
68.0495 C4H6N+ 1 68.0495 -0.23
77.0385 C6H5+ 1 77.0386 -0.73
83.0604 C4H7N2+ 1 83.0604 0.31
85.076 C4H9N2+ 1 85.076 0.18
94.0651 C6H8N+ 1 94.0651 0.15
104.0495 C7H6N+ 1 104.0495 -0.05
106.0652 C7H8N+ 1 106.0651 0.89
111.0553 C5H7N2O+ 1 111.0553 -0.35
118.0652 C8H8N+ 1 118.0651 0.21
122.0601 C7H8NO+ 1 122.06 0.16
128.0494 C9H6N+ 1 128.0495 -0.67
130.065 C9H8N+ 1 130.0651 -0.89
132.0444 C8H6NO+ 1 132.0444 0.38
132.081 C9H10N+ 1 132.0808 1.77
145.0761 C9H9N2+ 1 145.076 0.73
146.06 C9H8NO+ 1 146.06 -0.21
158.06 C10H8NO+ 1 158.06 -0.07
159.0917 C10H11N2+ 1 159.0917 0.16
173.071 C10H9N2O+ 1 173.0709 0.47
185.0709 C11H9N2O+ 1 185.0709 -0.1
187.0865 C11H11N2O+ 1 187.0866 -0.37
189.0897 C10H11N3O+ 1 189.0897 0.03
204.113 C11H14N3O+ 1 204.1131 -0.43
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
56.0495 1895709.2 999
58.0651 46214.4 24
68.0495 33863.7 17
77.0385 20636 10
83.0604 525638.5 277
85.076 327714.1 172
94.0651 677681 357
104.0495 125251.9 66
106.0652 11562.9 6
111.0553 87249.1 45
118.0652 47296.8 24
122.0601 9431.4 4
128.0494 10869.6 5
130.065 26069.9 13
132.0444 15042.5 7
132.081 12580.5 6
145.0761 98868.3 52
146.06 284313.6 149
158.06 79113.3 41
159.0917 537958.9 283
173.071 105713.8 55
185.0709 16547.9 8
187.0865 386106.5 203
189.0897 162131.6 85
204.113 617403.9 325
//
