ACCESSION: MSBNK-Eawag-EA103813
RECORD_TITLE: 4-Formylaminoantipyrine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0a7i-9200000000-bcf106971ba3574f8a71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.31
  56.0495 C3H6N+ 1 56.0495 0.26
  58.0651 C3H8N+ 1 58.0651 0.07
  68.0494 C4H6N+ 1 68.0495 -0.52
  77.0386 C6H5+ 1 77.0386 0.56
  81.0335 C5H5O+ 1 81.0335 0.23
  81.0447 C4H5N2+ 1 81.0447 -0.43
  83.0604 C4H7N2+ 1 83.0604 0.55
  85.0761 C4H9N2+ 1 85.076 0.53
  91.0542 C7H7+ 1 91.0542 0.04
  92.0495 C6H6N+ 1 92.0495 -0.17
  94.0651 C6H8N+ 1 94.0651 -0.06
  95.0492 C6H7O+ 1 95.0491 0.2
  104.0495 C7H6N+ 1 104.0495 0.23
  105.0447 C6H5N2+ 1 105.0447 -0.04
  118.0651 C8H8N+ 1 118.0651 -0.13
  128.0494 C9H6N+ 1 128.0495 -0.43
  130.065 C9H8N+ 1 130.0651 -0.74
  131.0603 C8H7N2+ 1 131.0604 -0.19
  132.0808 C9H10N+ 1 132.0808 0.34
  145.0761 C9H9N2+ 1 145.076 0.17
  146.0599 C9H8NO+ 1 146.06 -1.03
  159.0917 C10H11N2+ 1 159.0917 0.41
  171.0546 C10H7N2O+ 1 171.0553 -3.97
  172.0635 C10H8N2O+ 1 172.0631 2.36
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  53.0386 39935 75
  56.0495 530640.3 999
  58.0651 9673.6 18
  68.0494 6658.9 12
  77.0386 338559.9 637
  81.0335 9666.1 18
  81.0447 5250.8 9
  83.0604 461873.3 869
  85.0761 6050.8 11
  91.0542 7742.5 14
  92.0495 3852.5 7
  94.0651 126129.9 237
  95.0492 44999 84
  104.0495 235207.7 442
  105.0447 126195.6 237
  118.0651 10658.9 20
  128.0494 17141.2 32
  130.065 9857.1 18
  131.0603 2744.3 5
  132.0808 11828.8 22
  145.0761 5935.2 11
  146.0599 12926 24
  159.0917 14261.2 26
  171.0546 3794.6 7
  172.0635 2971.5 5
//