ACCESSION: MSBNK-Eawag-EA103812
RECORD_TITLE: 4-Formylaminoantipyrine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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: splash10-0kai-9400000000-6bec0db84b45a209ad3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.31
56.0495 C3H6N+ 1 56.0495 0.44
58.0651 C3H8N+ 1 58.0651 -0.1
68.0494 C4H6N+ 1 68.0495 -0.38
77.0386 C6H5+ 1 77.0386 0.43
81.0335 C5H5O+ 1 81.0335 0.48
83.0604 C4H7N2+ 1 83.0604 0.67
85.0761 C4H9N2+ 1 85.076 0.53
92.0494 C6H6N+ 1 92.0495 -0.39
94.0651 C6H8N+ 1 94.0651 0.15
95.0492 C6H7O+ 1 95.0491 0.72
104.0495 C7H6N+ 1 104.0495 0.52
105.0447 C6H5N2+ 1 105.0447 0.24
118.0651 C8H8N+ 1 118.0651 -0.3
128.0495 C9H6N+ 1 128.0495 0.11
130.0653 C9H8N+ 1 130.0651 1.19
132.0445 C8H6NO+ 1 132.0444 0.76
132.0806 C9H10N+ 1 132.0808 -1.03
145.0761 C9H9N2+ 1 145.076 0.24
146.06 C9H8NO+ 1 146.06 0.07
159.0918 C10H11N2+ 1 159.0917 0.54
172.0635 C10H8N2O+ 1 172.0631 2.07
189.0896 C10H11N3O+ 1 189.0897 -0.34
199.0736 C11H9N3O+ 1 199.074 -2.13
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
53.0386 26672.5 39
56.0495 580757 867
58.0651 20806.4 31
68.0494 8665.9 12
77.0386 287431.6 429
81.0335 6640.2 9
83.0604 669036.8 999
85.0761 21317.9 31
92.0494 4455 6
94.0651 185557.2 277
95.0492 31062.3 46
104.0495 588501.7 878
105.0447 81725 122
118.0651 20514.2 30
128.0495 17810.4 26
130.0653 15302.5 22
132.0445 6971.3 10
132.0806 10346.6 15
145.0761 20926.7 31
146.06 38895.2 58
159.0918 46443.1 69
172.0635 3904.1 5
189.0896 12930.9 19
199.0736 7119 10
//
