ACCESSION: MSBNK-Eawag-EA103811
RECORD_TITLE: 4-Formylaminoantipyrine; 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 1038
CH$NAME: 4-Formylaminoantipyrine
CH$NAME: N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)methanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H13N3O2
CH$EXACT_MASS: 231.1008
CH$SMILES: O=C2C(\NC=O)=C(\C)N(C)N2c1ccccc1
CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
CH$LINK: CAS
1672-58-8
CH$LINK: PUBCHEM
CID:72666
CH$LINK: INCHIKEY
WSJBSKRPKADYRQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
65525
CH$LINK: COMPTOX
DTXSID10168241
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 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 232.1088
MS$FOCUSED_ION: PRECURSOR_M/Z 232.1081
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: splash10-0zgi-9600000000-7f020b296700c9bbbbd2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.82
56.0495 C3H6N+ 1 56.0495 0.44
58.0651 C3H8N+ 1 58.0651 -0.61
68.0495 C4H6N+ 1 68.0495 0.65
77.0386 C6H5+ 1 77.0386 0.69
83.0604 C4H7N2+ 1 83.0604 0.79
85.076 C4H9N2+ 1 85.076 0.06
94.0652 C6H8N+ 1 94.0651 0.26
95.0491 C6H7O+ 1 95.0491 -0.54
104.0495 C7H6N+ 1 104.0495 0.71
105.0448 C6H5N2+ 1 105.0447 1
111.0554 C5H7N2O+ 1 111.0553 0.73
118.0651 C8H8N+ 1 118.0651 0.12
128.0497 C9H6N+ 1 128.0495 1.75
130.0651 C9H8N+ 1 130.0651 -0.2
132.0447 C8H6NO+ 1 132.0444 2.42
132.0804 C9H10N+ 1 132.0808 -2.84
145.076 C9H9N2+ 1 145.076 -0.1
146.06 C9H8NO+ 1 146.06 -0.28
158.0602 C10H8NO+ 1 158.06 0.88
159.0917 C10H11N2+ 1 159.0917 0.35
169.0762 C11H9N2+ 1 169.076 1.27
173.0713 C10H9N2O+ 1 173.0709 1.85
185.0706 C11H9N2O+ 1 185.0709 -1.89
187.0867 C11H11N2O+ 1 187.0866 0.48
189.0897 C10H11N3O+ 1 189.0897 0.14
199.0744 C11H9N3O+ 1 199.074 1.69
204.1131 C11H14N3O+ 1 204.1131 -0.24
214.0975 C12H12N3O+ 1 214.0975 0.1
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
53.0386 7549.3 6
56.0495 664888.2 610
58.0651 20679.3 18
68.0495 8733.6 8
77.0386 138975.9 127
83.0604 907730.1 833
85.076 62677.4 57
94.0652 202216.3 185
95.0491 12756 11
104.0495 1087915.1 999
105.0448 32601.8 29
111.0554 15995.9 14
118.0651 11753 10
128.0497 7367.5 6
130.0651 15917.2 14
132.0447 6216.7 5
132.0804 7929.7 7
145.076 34384.9 31
146.06 62757.7 57
158.0602 8514.7 7
159.0917 110730 101
169.0762 7754 7
173.0713 17171.1 15
185.0706 8984.7 8
187.0867 50404.7 46
189.0897 36172.3 33
199.0744 15558.6 14
204.1131 57089.7 52
214.0975 91959.5 84
//
