ACCESSION: MSBNK-Eawag-EA103810
RECORD_TITLE: 4-Formylaminoantipyrine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 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$SPLASH: splash10-1159-9870000000-2e32a1de4150043e4100
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.08
  58.0651 C3H8N+ 1 58.0651 0.07
  68.0494 C4H6N+ 1 68.0495 -0.38
  77.0386 C6H5+ 1 77.0386 0.56
  83.0604 C4H7N2+ 1 83.0604 0.67
  85.076 C4H9N2+ 1 85.076 0.3
  94.0651 C6H8N+ 1 94.0651 -0.06
  104.0495 C7H6N+ 1 104.0495 0.43
  105.0448 C6H5N2+ 1 105.0447 0.81
  111.0553 C5H7N2O+ 1 111.0553 -0.08
  118.0652 C8H8N+ 1 118.0651 0.38
  130.0651 C9H8N+ 1 130.0651 -0.12
  145.0761 C9H9N2+ 1 145.076 0.17
  146.06 C9H8NO+ 1 146.06 -0.34
  158.06 C10H8NO+ 1 158.06 -0.19
  159.0917 C10H11N2+ 1 159.0917 0.1
  169.0762 C11H9N2+ 1 169.076 1.16
  171.0551 C10H7N2O+ 1 171.0553 -1.05
  172.0636 C10H8N2O+ 1 172.0631 2.76
  173.0709 C10H9N2O+ 1 173.0709 -0.46
  176.1187 C10H14N3+ 1 176.1182 2.53
  185.071 C11H9N2O+ 1 185.0709 0.06
  186.102 C11H12N3+ 1 186.1026 -3.03
  187.0866 C11H11N2O+ 1 187.0866 -0.1
  189.0897 C10H11N3O+ 1 189.0897 -0.02
  199.0736 C11H9N3O+ 1 199.074 -2.13
  204.1131 C11H14N3O+ 1 204.1131 0.06
  214.0975 C12H12N3O+ 1 214.0975 0.19
  232.1083 C12H14N3O2+ 1 232.1081 1.02
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  56.0495 548150.3 545
  58.0651 13945.5 13
  68.0494 8451.6 8
  77.0386 71651.4 71
  83.0604 1003656.8 999
  85.076 97769.6 97
  94.0651 150761.4 150
  104.0495 974790.4 970
  105.0448 11822.2 11
  111.0553 36817.2 36
  118.0652 12037.6 11
  130.0651 8189.8 8
  145.0761 39712.8 39
  146.06 72881.8 72
  158.06 21159.5 21
  159.0917 197599.6 196
  169.0762 7290.2 7
  171.0551 7444.7 7
  172.0636 5585.3 5
  173.0709 69413.8 69
  176.1187 6703 6
  185.071 7672.2 7
  186.102 6879.5 6
  187.0866 216167.1 215
  189.0897 54234.9 53
  199.0736 18250.5 18
  204.1131 507172.6 504
  214.0975 813634.9 809
  232.1083 273569 272
//