ACCESSION: MSBNK-Eawag-EA084512
RECORD_TITLE: 4-Aminoantipyrine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-9200000000-1486e0850c9639aea02c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.26
58.0651 C3H8N+ 1 58.0651 0.07
68.0495 C4H6N+ 1 68.0495 0.8
77.0386 C6H5+ 1 77.0386 0.69
83.0604 C4H7N2+ 1 83.0604 0.18
85.076 C4H9N2+ 1 85.076 0.06
92.0497 C6H6N+ 1 92.0495 2.44
94.0652 C6H8N+ 1 94.0651 0.26
95.0495 C6H7O+ 1 95.0491 4.2
104.0495 C7H6N+ 1 104.0495 0.23
105.0447 C6H5N2+ 1 105.0447 0.24
106.0652 C7H8N+ 1 106.0651 0.89
118.0653 C8H8N+ 1 118.0651 1.05
122.0601 C7H8NO+ 1 122.06 0.08
128.0495 C9H6N+ 1 128.0495 0.35
130.0651 C9H8N+ 1 130.0651 0.03
132.0442 C8H6NO+ 1 132.0444 -1.67
132.0806 C9H10N+ 1 132.0808 -1.03
142.0649 C10H8N+ 1 142.0651 -1.52
145.076 C9H9N2+ 1 145.076 -0.17
146.06 C9H8NO+ 1 146.06 -0.34
159.0917 C10H11N2+ 1 159.0917 0.16
160.0869 C9H10N3+ 1 160.0869 -0.09
185.0709 C11H9N2O+ 1 185.0709 0
189.0895 C10H11N3O+ 1 189.0897 -0.97
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
56.0495 1705928.9 999
58.0651 81148.3 47
68.0495 37043.3 21
77.0386 78533.6 45
83.0604 239280.4 140
85.076 37857.4 22
92.0497 12656 7
94.0652 630100.2 368
95.0495 9405.9 5
104.0495 144579.5 84
105.0447 22462.7 13
106.0652 9359.1 5
118.0653 43896.1 25
122.0601 8185.7 4
128.0495 57531.4 33
130.0651 49862.1 29
132.0442 15487 9
132.0806 60513.5 35
142.0649 9060.9 5
145.076 33808.3 19
146.06 86557 50
159.0917 102747.9 60
160.0869 25930.3 15
185.0709 8395.1 4
189.0895 11399.8 6
//
