ACCESSION: MSBNK-MSSJ-MSJ00837
RECORD_TITLE: Trigonelline; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 V
DATE: 2021.11.17
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: Trigonelline
CH$COMPOUND_CLASS: Alkaloid
CH$FORMULA: C₇H₇NO₂
CH$EXACT_MASS: 137.04768
CH$SMILES: C[N+]1=CC=CC(=C1)C(=O)[O-]
CH$IUPAC: InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
CH$LINK: CAS 535-83-1
CH$LINK: CHEBI 18123
CH$LINK: CHEMSPIDER 5369
CH$LINK: INCHIKEY WWNNZCOKKKDOPX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5570

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 138.05495
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9000000000-7540618a4eacc17e8b7a
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  78.0339 [C5H6N-2H]+ 78.033827 0.93 C=1C=C[NH+]=CC1 False
  92.0494 [C6H8N-2H]+ 92.049475 0.82 C=1C=C[N+](=CC1)C False
  94.0651 [C6H8N]+ 94.065125 0.27 C=1C=C[N+](=CC1)C False
  138.0547 [C7H7NO2+H]+ 138.05496 1.88 O=C([O-])C1=CC=C[N+](=C1)C True
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  41.0385 0.14168 84
  42.0338 0.1789 106
  45.0333 0.05786 34
  53.0386 0.44592 263
  59.0491 0.0598 35
  65.0386 0.37524 221
  67.0542 0.23644 140
  78.0339 0.5794 342
  79.0417 0.12336 73
  92.0494 1.69249 999
  93.0572 0.22836 135
  94.0651 1.17303 692
  138.0547 0.37346 220
//