ACCESSION: MSBNK-Eawag-EA033810
RECORD_TITLE: Antipyrine; 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 338

CH$NAME: Antipyrine
CH$NAME: Phenazone
CH$NAME: 1,5-dimethyl-2-phenyl-3-pyrazolone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₂N₂O
CH$EXACT_MASS: 188.0950
CH$SMILES: CN1N(C(=O)C=C1C)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
CH$LINK: CAS 60-80-0
CH$LINK: CHEBI 31225
CH$LINK: KEGG D01776
CH$LINK: PUBCHEM CID:2206
CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2121
CH$LINK: COMPTOX DTXSID6021117

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 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.1027
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022
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$SPLASH: splash10-000i-0900000000-0258999e6a4bf7041dea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.99
  58.0651 C3H8N+ 1 58.0651 -0.27
  70.0653 C4H8N+ 1 70.0651 2.2
  77.0382 C6H5+ 1 77.0386 -4.76
  91.0543 C7H7+ 1 91.0542 0.37
  96.0683 C5H8N2+ 1 96.0682 0.63
  104.0494 C7H6N+ 1 104.0495 -0.25
  105.0336 C7H5O+ 1 105.0335 1.04
  106.0652 C7H8N+ 1 106.0651 0.23
  117.0575 C8H7N+ 1 117.0573 1.53
  117.0699 C9H9+ 1 117.0699 0.46
  118.0652 C8H8N+ 1 118.0651 0.71
  120.0807 C8H10N+ 1 120.0808 -0.71
  130.0652 C9H8N+ 1 130.0651 0.34
  131.073 C9H9N+ 1 131.073 0.38
  132.0808 C9H10N+ 1 132.0808 0.34
  133.0757 C8H9N2+ 1 133.076 -2.44
  134.0964 C9H12N+ 1 134.0964 -0.04
  135.0557 C7H7N2O+ 1 135.0553 3.04
  144.0808 C10H10N+ 1 144.0808 0.1
  145.0647 C10H9O+ 1 145.0648 -0.7
  146.0838 C9H10N2+ 1 146.0838 -0.48
  146.0964 C10H12N+ 1 146.0964 -0.11
  147.0917 C9H11N2+ 1 147.0917 0.31
  148.0758 C9H10NO+ 1 148.0757 0.74
  149.0709 C8H9N2O+ 1 149.0709 -0.13
  157.0524 C10H7NO+ 1 157.0522 1.3
  161.1073 C10H13N2+ 1 161.1073 0.03
  172.0756 C11H10NO+ 1 172.0757 -0.23
  174.0788 C10H10N2O+ 1 174.0788 0.49
  189.1023 C11H13N2O+ 1 189.1022 0.27
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  56.0494 140448.8 7
  58.0651 114066.6 6
  70.0653 23522.4 1
  77.0382 19634 1
  91.0543 61320.4 3
  96.0683 60515.9 3
  104.0494 142918 7
  105.0336 20327.2 1
  106.0652 43531.1 2
  117.0575 21581.5 1
  117.0699 32425.2 1
  118.0652 101820.9 5
  120.0807 93376.1 4
  130.0652 116087.9 6
  131.073 217080.3 11
  132.0808 101421.1 5
  133.0757 45407.8 2
  134.0964 22233.4 1
  135.0557 23530.7 1
  144.0808 236988.3 12
  145.0647 82764.4 4
  146.0838 212838.7 11
  146.0964 86357.8 4
  147.0917 430790.3 22
  148.0758 56639 3
  149.0709 34471.6 1
  157.0524 22336.5 1
  161.1073 570829.5 30
  172.0756 82151.9 4
  174.0788 229566.5 12
  189.1023 18798134.6 999
//