ACCESSION: MSBNK-Keio_Univ-KO009199
RECORD_TITLE: Piroxicam; LC-ESI-IT; MS2; m/z: 332; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P068

CH$NAME: Piroxicam
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₃N₃O₄S
CH$EXACT_MASS: 331.06268
CH$SMILES: c(c3)cnc(c3)NC(=O)C(=C(O)1)N(C)S(=O)(=O)c(c2)c(ccc2)1
CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
CH$LINK: CAS 36322-90-4
CH$LINK: KEGG C01608
CH$LINK: NIKKAJI J3.498C
CH$LINK: PUBCHEM SID:4761
CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021170

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.90

MS$FOCUSED_ION: PRECURSOR_M/Z 332
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-01vk-6900000000-a75ce07d3bc58c9e773b
PK$ANNOTATION: m/z struct. num formula mass
  95.1 1 1 C5H7N2 95.06092
  121.0 1 1 C6H5N2O 121.04019
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  94.3 803.04 2
  95.1 486487.38 999
  95.9 259.15 1
  98.2 54.36 1
  105.0 3520.91 7
  107.1 8818.62 18
  109.7 165.13 1
  119.1 166.75 1
  121.0 284272.71 584
  121.9 946.48 2
  123.1 17302.02 36
  131.4 47.29 1
  133.1 274.19 1
  135.0 9954.74 20
  136.1 8370.77 17
  137.1 146.04 1
  139.1 83.67 1
  146.1 139.42 1
  148.0 159.09 1
  149.0 6759.04 14
  153.1 204.04 1
  155.0 26.85 1
  162.1 8684.07 18
  163.0 3755.98 8
  164.1 324412.34 666
  165.1 787.01 2
  167.5 278.23 1
  168.9 136.66 1
  177.1 19.21 1
  187.1 42.54 1
  194.0 2087.51 4
  200.0 45.03 1
  210.0 857.81 2
  211.9 72.19 1
  238.1 247.11 1
  245.1 239.30 1
  256.0 174.35 1
  257.0 214.84 1
  268.1 106.06 1
  279.2 82.06 1
  286.2 356.88 1
  296.1 1476.18 3
  301.1 61.34 1
  312.1 37.44 1
  314.3 1226.92 3
  315.1 2026.39 4
  331.3 1603.60 3
  332.1 2931.81 6
//