ACCESSION: MSBNK-Eawag-EA084511
RECORD_TITLE: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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-9300000000-6de966698c2c457e4d30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.08
58.0651 C3H8N+ 1 58.0651 -0.27
68.0495 C4H6N+ 1 68.0495 -0.23
77.0385 C6H5+ 1 77.0386 -0.47
83.0604 C4H7N2+ 1 83.0604 0.06
85.076 C4H9N2+ 1 85.076 0.18
94.0651 C6H8N+ 1 94.0651 0.15
104.0495 C7H6N+ 1 104.0495 0.33
111.0553 C5H7N2O+ 1 111.0553 0.37
115.0542 C9H7+ 1 115.0542 -0.06
118.0651 C8H8N+ 1 118.0651 -0.3
122.0602 C7H8NO+ 1 122.06 1.55
128.0494 C9H6N+ 1 128.0495 -0.43
130.0652 C9H8N+ 1 130.0651 0.57
131.0598 C8H7N2+ 1 131.0604 -4.23
132.0448 C8H6NO+ 1 132.0444 3.25
132.0809 C9H10N+ 1 132.0808 0.87
145.0761 C9H9N2+ 1 145.076 0.38
146.06 C9H8NO+ 1 146.06 -0.34
158.0601 C10H8NO+ 1 158.06 0.12
159.0917 C10H11N2+ 1 159.0917 0.03
160.0868 C9H10N3+ 1 160.0869 -0.59
173.0708 C10H9N2O+ 1 173.0709 -1.04
185.0707 C11H9N2O+ 1 185.0709 -1.4
187.0864 C11H11N2O+ 1 187.0866 -0.8
189.0898 C10H11N3O+ 1 189.0897 0.62
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
56.0495 1838102.9 999
58.0651 90468.7 49
68.0495 47674 25
77.0385 26245.7 14
83.0604 307013.9 166
85.076 129321 70
94.0651 694111.7 377
104.0495 189289.6 102
111.0553 39795.1 21
115.0542 10249.4 5
118.0651 56669.8 30
122.0602 10279 5
128.0494 49879.9 27
130.0652 44050.4 23
131.0598 9518.7 5
132.0448 19064 10
132.0809 31695.7 17
145.0761 67667.5 36
146.06 198413.8 107
158.0601 40467.6 21
159.0917 266109.8 144
160.0868 9026.2 4
173.0708 27250.1 14
185.0707 14821 8
187.0864 39016.8 21
189.0898 71891.1 39
//
